INTEDE - Interactome of Drug-Metabolizing Enzyme Database Title - P2D structure data (SDF format) for the xenobiotics that affects 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) -------------------------------------------------------------------------------------------------------- XEO00001 Dimethyl sulfoxide -OEChem-04222009252D 10 9 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 3.7320 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 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ XEO00002 Acetazolamide -OEChem-04222009262D 19 19 0 0 0 0 0 0 0999 V2000 7.2144 0.3481 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.6269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 -0.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -0.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 0.6571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.9120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 0.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6262 0.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2943 1.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO00003 Albendazole -OEChem-04222009262D 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 $$$$ XEO00004 Albuterol -OEChem-04222009262D 38 38 0 1 0 0 0 0 0999 V2000 4.2690 1.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 3.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 3.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 3.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 1.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END $$$$ XEO00005 Theophylline -OEChem-04222009262D 21 22 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO00006 Anastrozole -OEChem-04222009262D 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 $$$$ XEO00007 Azathioprine -OEChem-04222009272D 26 28 0 0 0 0 0 0 0999 V2000 4.4487 -0.0709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 3.0709 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1724 1.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -1.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -2.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 2.0928 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4487 -3.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -2.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -1.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -1.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 -0.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -2.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 2 -1 9 1 M END $$$$ XEO00008 Benzyl benzoate -OEChem-04222009272D 28 29 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00009 Bicalutamide -OEChem-04222009272D 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 $$$$ XEO00010 Busulfan -OEChem-04222009272D 28 27 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO00011 Carbamazepine -OEChem-04222009272D 30 32 0 0 0 0 0 0 0999 V2000 5.7490 -1.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 2.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 2.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 2.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 1.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -2.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ XEO00012 Carmustine -OEChem-04222009272D 21 20 0 0 0 0 0 0 0999 V2000 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO00013 Celecoxib -OEChem-04222009272D 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 $$$$ XEO00014 Chlorambucil -OEChem-04222009272D 38 38 0 0 0 0 0 0 0999 V2000 2.8660 4.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ XEO00015 Cimetidine -OEChem-04222009272D 33 33 0 0 0 0 0 0 0999 V2000 3.5665 -1.0999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -4.3613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 1.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -2.8225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 3.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 2.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 4.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -4.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 3.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -1.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -2.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 0.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 0.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 1.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -4.9813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 1.3669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -3.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -4.2741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -4.6722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -3.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 3.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 3.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 3.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 3 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END $$$$ XEO00016 Clofibrate -OEChem-04222009282D 31 31 0 0 0 0 0 0 0999 V2000 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ XEO00017 Clotrimazole -OEChem-04222009282D 42 45 0 0 0 0 0 0 0999 V2000 3.2680 -1.7694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 1.6268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END $$$$ XEO00018 Cyclophosphamide -OEChem-04222009282D 29 29 0 1 0 0 0 0 0999 V2000 5.0000 -2.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.8660 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO00019 Dapsone -OEChem-04222009282D 29 30 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00020 Decamethonium -OEChem-04222009282D 56 55 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 N 0 3 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 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 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 9.7942 -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 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1160 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 12.8923 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -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 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 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 9.3957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -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 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 2.9030 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3554 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2023 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4292 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5823 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 M CHG 2 1 1 2 1 M END $$$$ XEO00021 Deferiprone -OEChem-04222009282D 19 19 0 0 0 0 0 0 0999 V2000 4.5981 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00022 Desipramine -OEChem-04222009282D 42 44 0 0 0 0 0 0 0999 V2000 4.8830 0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 0.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.7853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END $$$$ XEO00023 Amphetamine -OEChem-04222009282D 23 23 0 1 0 0 0 0 0999 V2000 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ XEO00024 Diazepam -OEChem-04222009282D 33 35 0 0 0 0 0 0 0999 V2000 7.0444 0.0492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ XEO00025 Dichlorphenamide -OEChem-04222009282D 22 22 0 0 0 0 0 0 0999 V2000 2.0000 0.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 M END $$$$ XEO00026 Diflunisal -OEChem-04222009282D 26 27 0 0 0 0 0 0 0999 V2000 6.8671 0.6550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00027 Dimercaprol -OEChem-04222009282D 14 13 0 1 0 0 0 0 0999 V2000 4.2690 -0.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO00028 Disulfiram -OEChem-04222009282D 36 35 0 0 0 0 0 0 0999 V2000 6.3301 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END $$$$ XEO00029 Valproic acid -OEChem-04222009282D 26 25 0 0 0 0 0 0 0999 V2000 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END $$$$ XEO00030 Enoxacin -OEChem-04222009282D 40 42 0 0 0 0 0 0 0999 V2000 8.6651 1.2879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3933 -1.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -0.7709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6613 -1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5254 -2.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 -1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 -2.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9334 0.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 0.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -2.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9221 -2.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0073 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6115 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 -2.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 1.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -2.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 40 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 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 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 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 M END $$$$ XEO00031 Estazolam -OEChem-04222009282D 32 35 0 0 0 0 0 0 0999 V2000 2.0000 -0.5391 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.8661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 0.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4235 -2.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 -3.0275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9365 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 1.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -2.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 2.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -0.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3475 0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 -2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 0.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 0.7880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 2.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.5861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ XEO00032 Ethacrynic acid -OEChem-04222009282D 31 31 0 0 0 0 0 0 0999 V2000 2.0000 1.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ XEO00033 Ethosuximide -OEChem-04222009292D 21 21 0 1 0 0 0 0 0999 V2000 5.5202 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.4358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2601 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 0.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 0.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.0558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 1.5941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 1.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END $$$$ XEO00034 Etodolac -OEChem-04222009292D 42 44 0 1 0 0 0 0 0999 V2000 7.6255 -0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3478 1.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8317 -0.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 0.1573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9071 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6579 0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 -1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -1.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -2.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 -2.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 1.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 1.2111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 -2.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9173 -1.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8588 1.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 2.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 2.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 -2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 1.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0045 1.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -2.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 1.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 1.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 0.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9396 1.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ XEO00035 Fenofibrate -OEChem-04222009292D 46 47 0 0 0 0 0 0 0999 V2000 8.9282 4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ XEO00036 Fluconazole -OEChem-04222009292D 34 36 0 0 0 0 0 0 0999 V2000 2.0000 -0.3512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -0.1876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 0.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 1.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 2.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 19 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ XEO00037 Fluorouracil -OEChem-04222009292D 12 12 0 0 0 0 0 0 0999 V2000 2.0000 1.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO00038 Flutamide -OEChem-04222009292D 30 30 0 0 0 0 0 0 0999 V2000 3.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00039 Fomepizole -OEChem-04222009292D 12 12 0 0 0 0 0 0 0999 V2000 3.0878 -0.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.2761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 1.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 1.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 1.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO00040 Furosemide -OEChem-04222009292D 32 33 0 0 0 0 0 0 0999 V2000 2.0000 1.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$ XEO00041 Gabapentin -OEChem-04222009292D 29 29 0 0 0 0 0 0 0999 V2000 5.8100 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 0.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -1.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO00042 Gemfibrozil -OEChem-04222009292D 40 40 0 0 0 0 0 0 0999 V2000 3.7320 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ XEO00043 Glimepiride -OEChem-04222009292D 68 70 0 0 0 0 0 0 0999 V2000 4.8198 2.8807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 3.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -4.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -2.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 5.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -4.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -2.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 6.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 5.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 5.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4179 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4179 5.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 6.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 4.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -5.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -6.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -7.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 7.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 5.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 5.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8945 5.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 7.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 7.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 4.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 4.9058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 7.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 6.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4600 6.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6869 7.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8400 7.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 5.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 4.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -4.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -4.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -6.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -6.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -1.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -1.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -1.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -1.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -6.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -6.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -6.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 1.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -2.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -7.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -7.9471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -7.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 5 23 2 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 49 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 63 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 24 34 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END $$$$ XEO00044 Glipizide -OEChem-04222009292D 58 60 0 0 0 0 0 0 0999 V2000 4.5981 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 5.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 5.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 7.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 7.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 6.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 7.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 17 1 0 0 0 0 7 44 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 27 2 0 0 0 0 9 30 1 0 0 0 0 10 28 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ XEO00045 Haloperidol -OEChem-04222009292D 49 51 0 0 0 0 0 0 0999 V2000 6.5981 6.2320 0.0000 Cl 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 $$$$ XEO00046 Ifosfamide -OEChem-04222009292D 29 29 0 1 0 0 0 0 0999 V2000 2.0000 0.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2320 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9641 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -2.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO00047 Indomethacin -OEChem-04222009302D 41 43 0 0 0 0 0 0 0999 V2000 10.6350 -2.9768 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -2.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 3.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -3.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 -1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 -2.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 1.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 1.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1747 -1.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -3.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 -1.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1813 -4.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 3.5149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END $$$$ XEO00048 Isoproterenol -OEChem-04222009302D 32 32 0 1 0 0 0 0 0999 V2000 3.4030 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 M END $$$$ XEO00049 Isradipine -OEChem-04222009302D 48 50 0 1 0 0 0 0 0999 V2000 3.7320 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.0053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -2.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 19 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 15 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END $$$$ XEO00050 Ketoprofen -OEChem-04222009302D 33 34 0 1 0 0 0 0 0999 V2000 2.0000 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END $$$$ XEO00051 Lamotrigine -OEChem-04222009302D 23 24 0 0 0 0 0 0 0999 V2000 6.0010 1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END $$$$ XEO00052 Lansoprazole -OEChem-04222009302D 39 41 0 1 0 0 0 0 0999 V2000 6.2619 1.4680 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.7619 -2.8621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -1.4961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3959 -2.4961 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 2.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -0.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ XEO00053 Leflunomide -OEChem-04222009302D 28 29 0 0 0 0 0 0 0999 V2000 4.6261 4.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -4.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -4.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -2.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -3.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 18 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ XEO00054 Letrozole -OEChem-04222009302D 33 35 0 0 0 0 0 0 0999 V2000 3.5827 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5837 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 21 3 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 33 1 0 0 0 0 M END $$$$ XEO00055 Loratadine -OEChem-04222009302D 50 53 0 0 0 0 0 0 0999 V2000 2.0000 3.2317 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -2.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -2.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 1.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 4.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 4.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 3.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 1.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4886 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -4.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -0.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -1.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 4.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 4.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 4.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 4.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 1.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 4.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 4.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 1.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 3.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 1.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -3.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 -4.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2594 -4.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1064 -4.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8794 -3.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 13 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ XEO00056 Malathion -OEChem-04222009302D 38 37 0 1 0 0 0 0 0999 V2000 4.5981 1.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2679 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ XEO00057 Mebendazole -OEChem-04222009302D 35 37 0 0 0 0 0 0 0999 V2000 4.5981 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2260 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1890 -2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0360 -2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2629 -1.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ XEO00058 Meclizine -OEChem-04222009302D 55 58 0 1 0 0 0 0 0999 V2000 2.0000 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 22 2 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END $$$$ XEO00059 Mefenamic acid -OEChem-04222009302D 33 34 0 0 0 0 0 0 0999 V2000 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 33 1 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ XEO00060 Mephenytoin -OEChem-04222009302D 30 31 0 1 0 0 0 0 0999 V2000 5.2820 -0.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 2.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 1.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.2306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7431 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 1.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 1.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO00061 Methazolamide -OEChem-04222009302D 22 22 0 0 0 0 0 0 0999 V2000 3.2044 0.9862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 0.1772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 0.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 0.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -1.3616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -0.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 1.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 -1.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -2.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7464 -0.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -2.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -2.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -2.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 2.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5549 -1.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3361 -0.9143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 -0.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO00062 Methoxsalen -OEChem-04222009302D 24 26 0 0 0 0 0 0 0999 V2000 7.3424 0.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -2.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00063 Metyrapone -OEChem-04222009302D 31 32 0 0 0 0 0 0 0999 V2000 2.1340 1.5000 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 5.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 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 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 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 4.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 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 4.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 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 4.7320 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 15 2 0 0 0 0 3 14 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 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 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ XEO00064 Mitotane -OEChem-04222009312D 28 29 0 1 0 0 0 0 0999 V2000 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ XEO00065 Neostigmine -OEChem-04222009312D 35 35 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 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 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 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 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 3 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M CHG 1 3 1 M END $$$$ XEO00066 Nifedipine -OEChem-04222009312D 43 44 0 0 0 0 0 0 0999 V2000 2.8660 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00067 Nisoldipine -OEChem-04222009312D 52 53 0 1 0 0 0 0 0999 V2000 4.5981 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00068 Nitroglycerin -OEChem-04222009312D 20 19 0 0 0 0 0 0 0999 V2000 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 M CHG 6 4 -1 6 -1 7 -1 10 1 11 1 12 1 M END $$$$ XEO00069 Omeprazole -OEChem-04222009312D 43 45 0 1 0 0 0 0 0999 V2000 7.9939 0.1690 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -1.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1839 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ XEO00070 Esomeprazole -OEChem-04222010162D 43 45 0 1 0 0 0 0 0999 V2000 7.9939 0.1690 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0 11.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 1.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -1.5630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -1.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0309 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1839 1.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 -0.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 0.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1139 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 1 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ XEO00071 Phenylbutazone -OEChem-04222009312D 43 45 0 0 0 0 0 0 0999 V2000 2.0000 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 1.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 1.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 0.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 2.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 3.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 2.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -2.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -2.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -3.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 0.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 -1.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END $$$$ XEO00072 Probenecid -OEChem-04222009322D 38 38 0 0 0 0 0 0 0999 V2000 3.7320 1.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 M END $$$$ XEO00073 Procaine -OEChem-04222009322D 37 37 0 0 0 0 0 0 0999 V2000 3.7320 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 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 15 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ XEO00074 Promethazine -OEChem-04222009322D 40 42 0 1 0 0 0 0 0999 V2000 4.6660 -2.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END $$$$ XEO00075 Propofol -OEChem-04222009322D 31 31 0 0 0 0 0 0 0999 V2000 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ XEO00076 Pyrimethamine -OEChem-04222009322D 30 31 0 0 0 0 0 0 0999 V2000 4.2690 3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00077 Risperidone -OEChem-04222009322D 57 61 0 0 0 0 0 0 0999 V2000 14.5715 -0.1446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 -2.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.8316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 -2.1571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.3316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6360 -0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9467 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2823 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9252 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5930 -0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0742 0.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -1.6433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 -1.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 1.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -0.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 2.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 2.8361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 2.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5326 0.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 2.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6964 -1.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1178 0.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ XEO00078 Rofecoxib -OEChem-04222009322D 36 38 0 0 0 0 0 0 0999 V2000 3.0000 -2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 3.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 1.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 2.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 2.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ XEO00079 Vorinostat -OEChem-04222009322D 39 39 0 0 0 0 0 0 0999 V2000 4.5981 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ XEO00080 Sulfaphenazole -OEChem-04222009322D 36 38 0 0 0 0 0 0 0999 V2000 3.4668 -0.2505 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 2.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 0.7495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 2.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -4.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2464 0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 1.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 -2.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -2.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 3.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 4.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 4.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 1.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 0.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -1.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -1.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 1.5211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 -3.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -3.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 4.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 1.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 5.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 4.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -4.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -4.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ XEO00081 Sulfinpyrazone -OEChem-04222009322D 49 52 0 1 0 0 0 0 0999 V2000 8.3323 2.5694 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5744 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9255 3.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -1.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3268 2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -2.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9146 3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7281 1.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9091 3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3158 2.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 2.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 2.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 1.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 1.4886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.0714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 0.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -3.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -3.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -4.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 1.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 3.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 0.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2735 3.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9324 2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END $$$$ XEO00082 Temozolomide -OEChem-04222009322D 20 21 0 0 0 0 0 0 0999 V2000 3.7320 2.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.6861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.6694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 -2.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ XEO00083 Thalidomide -OEChem-04222009322D 29 31 0 1 0 0 0 0 0999 V2000 6.2619 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00084 Thiabendazole -OEChem-04222009322D 21 23 0 0 0 0 0 0 0999 V2000 7.8007 0.3030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 -1.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 1.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -1.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ XEO00085 Thiotepa -OEChem-04222009332D 23 25 0 0 0 0 0 0 0999 V2000 4.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 -2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -2.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -1.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ XEO00086 Troglitazone -OEChem-04222009332D 58 61 0 1 0 0 0 0 0999 V2000 12.5384 1.2210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -1.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6028 -0.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1835 2.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1483 1.3839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.4030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9350 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -2.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4383 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9350 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4383 -0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9417 0.3059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9350 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9366 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2842 1.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 0.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 0.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5168 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -2.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -2.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -2.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3283 -1.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 -0.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6229 -1.9503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 0.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3226 0.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 -1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2537 0.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7156 1.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 31 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 50 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ XEO00087 Zafirlukast -OEChem-04222009332D 74 78 0 0 0 0 0 0 0999 V2000 15.2389 2.0646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6570 1.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6176 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0327 3.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4451 1.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -2.4770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.6723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2604 1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0357 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3087 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -2.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0142 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0357 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3249 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6821 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3034 1.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6606 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9497 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2174 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8853 1.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5281 3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8638 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5746 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5066 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1744 2.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -1.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -0.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -2.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -1.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -2.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -2.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0151 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4219 0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9287 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -3.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -2.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -3.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 -4.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -3.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4894 -1.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4960 2.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0746 -0.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8463 2.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5570 2.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 3.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3784 3.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1140 3.6828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2778 1.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9853 0.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3820 -0.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1639 0.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6992 4.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7811 2.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 40 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END $$$$ XEO00088 Dexamethasone -OEChem-04222009332D 57 60 0 1 0 0 0 0 0999 V2000 5.0182 -0.2293 0.0000 F 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 1 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 0 0 0 0 0 0 0 0 0 0 7.3931 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.5599 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 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 6.7612 -3.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.7675 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 10 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 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 6 0 0 0 14 35 1 0 0 0 0 15 36 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 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 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 $$$$ XEO00089 Mitomycin -OEChem-04222009332D 42 45 0 1 0 0 0 0 0999 V2000 7.1060 1.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7465 -1.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7756 3.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 2.2647 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6327 -0.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3434 -2.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 2.2647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2970 1.6769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7970 3.2157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7970 3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 0.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6852 1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0195 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 -1.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3652 3.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 3.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -0.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 0.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5859 1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7673 2.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 1.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 1.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 0.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -0.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -3.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -2.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 10 6 1 6 0 0 0 12 6 1 6 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 6 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END $$$$ XEO00090 Estradiol -OEChem-04222009332D 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 $$$$ XEO00091 Estrone -OEChem-04222009332D 42 45 0 1 0 0 0 0 0999 V2000 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 6 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 1 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 6 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ XEO00092 Pilocarpine -OEChem-04222009332D 31 32 0 1 0 0 0 0 0999 V2000 5.0032 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 0.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 2.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.1773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6942 -0.7651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5032 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 -1.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -1.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 1.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -0.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 1 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ XEO00093 Isoflurophate -OEChem-04222009332D 25 24 0 0 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO00094 Progesterone -OEChem-04222009342D 53 56 0 1 0 0 0 0 0999 V2000 7.9821 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5006 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 6 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 6 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 1 0 0 0 8 13 1 0 0 0 0 8 19 1 1 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ XEO00095 Testosterone -OEChem-04222009342D 49 52 0 1 0 0 0 0 0999 V2000 8.6500 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.8575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.1425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8575 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 4.7587 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 7.9018 1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 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 2.6718 -0.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 49 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 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 17 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 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 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 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 M END $$$$ XEO00096 Ampicillin -OEChem-04222009342D 43 45 0 1 0 0 0 0 0999 V2000 9.2365 0.8209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -2.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -1.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -0.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 1.2246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 0.5119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -0.7971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 0.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.6763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9329 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 2.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 1.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 0.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 0.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 0.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 1.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 1.8231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 2.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 3.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 0.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 12 7 1 1 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 18 8 1 1 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END $$$$ XEO00097 Cytarabine -OEChem-04222009342D 30 31 0 1 0 0 0 0 0999 V2000 5.0298 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 6 0 0 0 2 24 1 0 0 0 0 10 3 1 1 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 11 6 1 6 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 6 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00098 Fluoxymesterone -OEChem-04222009342D 53 56 0 1 0 0 0 0 0999 V2000 5.0182 0.6870 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 0.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.9406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 0.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 2.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 9 2 1 1 0 0 0 2 49 1 0 0 0 0 12 3 1 1 0 0 0 3 52 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 1 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ XEO00099 Penicillin V -OEChem-04222009352D 42 44 0 1 0 0 0 0 0999 V2000 9.6813 0.4604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -1.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3212 -2.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9685 -2.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 -0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 1.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 -0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 0.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2691 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6813 -1.1576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7220 0.1555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7220 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9903 -2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 1.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 3.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5990 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 -1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 -0.0811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4425 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5797 0.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 0.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 -1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5797 -1.3008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4425 -0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 1.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5128 -3.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 1.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 2.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 4.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 3.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 12 8 1 1 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 6 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END $$$$ XEO00100 Pyridostigmine bromide -OEChem-04222009362D 27 26 0 0 0 0 0 0 0999 V2000 7.4040 3.1200 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ XEO00101 Nafcillin -OEChem-04222009362D 51 54 0 1 0 0 0 0 0999 V2000 2.9946 -1.1362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -0.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -4.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 -3.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -1.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -0.6840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1490 -2.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.0304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3096 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -2.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -3.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 4.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 -2.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 0.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -1.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -2.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -2.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -3.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -3.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 -3.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -4.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 1.8758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 5.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 2.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 4.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 12 8 1 6 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 1 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END $$$$ XEO00102 Azacitidine -OEChem-04222009372D 29 30 0 1 0 0 0 0 0999 V2000 3.6377 1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 1.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9467 2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9467 2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3590 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 10 2 1 1 0 0 0 2 24 1 0 0 0 0 11 3 1 1 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 13 6 1 6 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 6 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00103 Betamethasone -OEChem-04222009372D 57 60 0 1 0 0 0 0 0999 V2000 5.0182 -0.2293 0.0000 F 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 1 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 2 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 0 0 0 0 0 0 0 0 0 0 7.3931 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.5599 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 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 6.7612 -3.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.5406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.7675 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 10 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 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 1 0 0 0 14 35 1 0 0 0 0 15 36 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 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 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 $$$$ XEO00104 Perflubron -OEChem-04222009372D 26 25 0 0 0 0 0 0 0999 V2000 2.0000 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$ XEO00105 Dihydroergotamine -OEChem-04222009382D 80 87 0 1 0 0 0 0 0999 V2000 4.3933 0.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 4.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 1.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -1.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 1.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 -1.6251 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2345 -0.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8945 -5.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 2.1498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2830 1.5652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0244 -3.1666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8904 -2.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4996 1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3666 0.3751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1063 -1.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1144 -2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 3.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8904 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7782 -1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 -5.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 -4.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3743 -4.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0084 -6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -5.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 4.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 4.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 5.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 5.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 6.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 2.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 -3.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -2.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 -1.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 -2.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -3.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 4.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 3.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 2.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4094 -0.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6111 -0.6214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3670 -3.2743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 -2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 0.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 2.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 3.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -0.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 -1.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0820 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 -0.8314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 -0.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -4.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9922 -4.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1805 -6.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0108 -6.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -6.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 4.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 4.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 6.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8864 6.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 6.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 6 0 0 0 2 67 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 17 9 1 6 0 0 0 9 28 1 0 0 0 0 9 61 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 1 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 6 0 0 0 14 25 1 0 0 0 0 14 46 1 1 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 6 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 1 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 35 2 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 43 2 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END $$$$ XEO00106 Echothiophate iodide -OEChem-04222009382D 39 37 0 0 0 0 0 0 0999 V2000 3.7510 0.0000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.0010 4.4030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9030 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 4.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.9030 0.0000 N 0 3 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 7.4651 3.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 4.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 3.0369 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 1.4030 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6350 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 2.6350 6.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 3.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6360 4.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 5.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 5.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 3.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 4.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 4.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 5.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 6.0335 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 3.1720 6.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 7.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 6.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 13 1 0 0 0 0 5 14 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 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M CHG 2 1 -1 7 1 M END $$$$ XEO00107 Dimenhydrinate -OEChem-04222009382D 61 63 0 0 0 0 0 0 0999 V2000 5.9674 2.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 13.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 3.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 10.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 12.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 11.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 13.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 13.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 12.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9674 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 11.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 12.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 12.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 11.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 12.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 9.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 4.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 14.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 14.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 13.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 13.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 14.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 14.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 12.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 7.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 10.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 12.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 8 43 1 0 0 0 0 9 15 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 18 27 1 0 0 0 0 18 40 1 0 0 0 0 19 28 2 0 0 0 0 19 41 1 0 0 0 0 20 29 2 0 0 0 0 20 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 53 1 0 0 0 0 27 33 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END $$$$ XEO00108 Methamphetamine -OEChem-04222009382D 26 26 0 1 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO00109 Megestrol acetate -OEChem-04222009382D 60 63 0 1 0 0 0 0 0999 V2000 8.0319 1.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -2.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 0.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -4.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -3.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 3.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 3.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 6 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 1 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END $$$$ XEO00110 Acetylcysteine -OEChem-04222009382D 19 18 0 1 0 0 0 0 0999 V2000 5.4641 -1.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 6 5 1 6 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO00111 Erythromycin -OEChem-04222009382D 118120 0 1 0 0 0 0 0999 V2000 5.4641 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 0.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3210 4.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -2.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8910 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 3.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 3.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 3.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -3.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 1.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -3.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1182 -4.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 -4.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 4.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 4.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 4.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 4.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9199 4.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 2.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -5.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 1 0 0 0 22 1 1 1 0 0 0 18 2 1 1 0 0 0 23 2 1 6 0 0 0 17 3 1 6 0 0 0 3 79 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 23 1 0 0 0 0 5 34 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 24 7 1 6 0 0 0 7 51 1 0 0 0 0 26 8 1 6 0 0 0 8103 1 0 0 0 0 30 9 1 6 0 0 0 9104 1 0 0 0 0 32 10 1 6 0 0 0 10105 1 0 0 0 0 35 11 1 6 0 0 0 11106 1 0 0 0 0 12 36 2 0 0 0 0 13 39 2 0 0 0 0 28 14 1 1 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 1 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 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 39 1 0 0 0 0 20 40 1 6 0 0 0 20 57 1 0 0 0 0 21 36 1 0 0 0 0 21 41 1 6 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 24 42 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 33 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 34 1 0 0 0 0 30 71 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 31 43 1 6 0 0 0 31 72 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 0 0 0 0 32 44 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 46 1 1 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 37 47 1 1 0 0 0 37 77 1 0 0 0 0 38 45 1 1 0 0 0 38 78 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 50 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 51118 1 0 0 0 0 M END $$$$ XEO00112 Isosorbide -OEChem-04222009382D 20 21 0 1 0 0 0 0 0999 V2000 2.9155 0.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -0.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -1.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 1.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -0.4971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8665 0.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9155 -0.8061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8127 0.8077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3277 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -1.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 1.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 0.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 0.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 -0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 0.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 7 3 1 1 0 0 0 3 19 1 0 0 0 0 8 4 1 6 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 1 0 0 0 6 8 1 0 0 0 0 6 12 1 1 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00113 Levonorgestrel -OEChem-04222009382D 51 54 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 47 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 6 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 1 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 3 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ XEO00114 Testolactone -OEChem-04222009392D 46 49 0 1 0 0 0 0 0999 V2000 2.9686 -2.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -4.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 4.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -0.3137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9847 0.1863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8507 -1.3137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9847 -1.8137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9686 1.2278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1187 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 0.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -0.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 0.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -1.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -0.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 0.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -1.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -1.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 1.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 1.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -1.7768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -2.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 0.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 0.1866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 -3.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -2.7514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 1 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 1 0 0 0 7 10 1 0 0 0 0 7 15 1 6 0 0 0 8 13 1 0 0 0 0 8 16 1 6 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 M END $$$$ XEO00115 Dronabinol -OEChem-04222009542D 53 55 0 1 0 0 0 0 0999 V2000 8.9942 -2.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.6016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9942 -0.1016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8602 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 0.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8762 1.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3602 -2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -2.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8723 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5931 -1.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9748 -0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3883 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9918 1.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 1.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8233 -2.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6702 -3.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8972 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -2.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4802 -1.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -0.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 -2.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4923 2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8699 3.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2523 2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -0.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -2.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -2.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -2.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -2.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -1.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 6 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 1 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ XEO00116 Dicloxacillin -OEChem-04222009542D 47 50 0 1 0 0 0 0 0999 V2000 2.7896 2.4144 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -0.4948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 0.8016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5346 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1819 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 3.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 -0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 1.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 2.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 0.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4825 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 -0.8164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9354 0.4968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9354 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2038 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8124 1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4564 -1.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9271 1.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9271 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 -0.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 -0.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -3.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 3.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 15 10 1 1 0 0 0 10 20 1 0 0 0 0 10 40 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END $$$$ XEO00117 Copper sulfate -OEChem-04222009552D 6 4 0 0 0 0 0 0 0999 V2000 2.0000 -1.0000 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 M CHG 3 1 2 3 -1 4 -1 M END $$$$ XEO00118 Danazol -OEChem-04222009562D 52 56 0 1 0 0 0 0 0999 V2000 8.7316 -1.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.4149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0436 -0.6267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1256 0.9218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2596 0.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3935 0.9218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1415 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 -0.9365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2435 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0187 0.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0513 -1.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 -1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6607 -2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1157 1.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8584 1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -1.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -0.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -1.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5537 1.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 1.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7362 1.8141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 2.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 -0.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0907 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4313 -1.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 -2.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6713 -1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 -0.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.6982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0135 -0.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 3.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1508 -2.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -0.0058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1657 -2.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 6 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 1 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 6 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 3 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END $$$$ XEO00119 Ursodeoxycholic acid -OEChem-04222009562D 68 71 0 1 0 0 0 0 0999 V2000 7.9506 -3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.0226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.5226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.5294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.2821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.5710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 1 0 0 0 1 61 1 0 0 0 0 24 2 1 6 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 6 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 6 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 1 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END $$$$ XEO00120 Cefazolin -OEChem-04222009562D 43 46 0 1 0 0 0 0 0999 V2000 7.0468 -1.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.0407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.4538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8540 -0.5312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 -1.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2653 -1.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 -2.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.0525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 -1.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8809 -2.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -1.0407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -1.0449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6256 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 2.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -1.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6821 -1.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -0.9331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -1.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 0.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7902 -2.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5597 -2.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2890 -0.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 2.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 3.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 2.3231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 17 9 1 1 0 0 0 9 24 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 27 2 0 0 0 0 15 28 2 0 0 0 0 16 17 1 0 0 0 0 16 30 1 6 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END $$$$ XEO00121 Etoposide -OEChem-04222009562D 74 80 0 1 0 0 0 0 0999 V2000 4.2690 -0.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 3.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 -0.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -4.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6041 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.7154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 2.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2250 -2.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -3.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 2.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -3.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 4.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -4.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 0.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 -1.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 0.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 3.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -3.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 2.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 2.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 4.5915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -5.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 5.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 5.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 5.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -2.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -1.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -4.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -5.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 22 1 1 1 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 24 6 1 6 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 26 8 1 1 0 0 0 8 62 1 0 0 0 0 9 31 1 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 37 1 0 0 0 0 12 42 1 0 0 0 0 13 39 1 0 0 0 0 13 68 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 6 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 1 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 33 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 1 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 6 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 40 1 6 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 37 39 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END $$$$ XEO00122 Amikacin -OEChem-04222009572D 83 85 0 1 0 0 0 0 0999 V2000 9.8671 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8671 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8671 -3.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -3.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 1.8195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8671 -1.6446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 4.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 0.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3671 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3671 0.9535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3671 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 0.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3671 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3671 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3671 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8671 -1.6446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -3.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3671 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -3.6446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3671 -2.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.1446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3671 2.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 -3.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 2.6856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1771 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 -1.3155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 1.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 1.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 1.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4871 1.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9871 -0.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1771 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 0.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0571 -3.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7471 -2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -3.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4497 -3.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1771 -1.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 2.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4871 0.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5571 -3.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4497 3.7636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 4.1622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -3.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 1.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 3.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 2.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 4.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 4.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 25 1 1 6 0 0 0 20 2 1 6 0 0 0 26 2 1 6 0 0 0 22 3 1 1 0 0 0 3 59 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 34 1 0 0 0 0 27 6 1 6 0 0 0 6 69 1 0 0 0 0 29 7 1 6 0 0 0 7 70 1 0 0 0 0 30 8 1 6 0 0 0 8 71 1 0 0 0 0 31 9 1 1 0 0 0 9 72 1 0 0 0 0 33 10 1 6 0 0 0 10 73 1 0 0 0 0 11 35 2 0 0 0 0 12 36 1 0 0 0 0 12 78 1 0 0 0 0 38 13 1 1 0 0 0 13 79 1 0 0 0 0 21 14 1 1 0 0 0 14 35 1 0 0 0 0 14 50 1 0 0 0 0 23 15 1 1 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 28 16 1 1 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 37 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 40 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 1 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 1 0 0 0 34 61 1 0 0 0 0 35 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END $$$$ XEO00123 Permethrin -OEChem-04222009572D 46 48 0 1 0 0 0 0 0999 V2000 3.8660 -5.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3660 -2.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -2.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 0.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ XEO00124 Cefaclor -OEChem-04222009572D 38 40 0 1 0 0 0 0 0999 V2000 2.0000 0.9746 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 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 7.9841 -1.6899 0.0000 C 0 0 1 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 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 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 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 2.8660 3.0946 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 15 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 18 1 0 0 0 0 5 35 1 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 16 1 0 0 0 0 8 27 1 0 0 0 0 17 9 1 1 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 25 1 6 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 30 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 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END $$$$ XEO00125 Simvastatin -OEChem-04222009572D 68 70 0 1 0 0 0 0 0999 V2000 3.8660 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3232 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 -2.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 -3.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.0548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6260 1.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 1.5548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5321 2.0340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7320 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8660 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 3.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3962 1.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1340 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -2.4796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3117 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 0.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -0.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 2.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 0.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 4.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 0.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7082 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 4.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 3.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -1.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 -3.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -2.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 23 3 1 6 0 0 0 3 65 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 6 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 6 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 19 15 1 1 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END $$$$ XEO00126 Raloxifene hydrochloride -OEChem-04222009572D 63 66 0 0 0 0 0 0 0999 V2000 10.5144 5.4872 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 6.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 3.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2056 1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 8.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 9.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 9.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 10.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 10.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 10.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 8.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 7.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 5.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 3.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 4.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 5.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 3.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 5.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 8.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 9.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 9.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 9.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 10.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 11.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 10.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 11.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 11.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 8.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 7.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 7.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 7.7909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 4.5298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 6.4037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 3.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 5.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 3.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 0.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 3.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 0.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5156 1.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 5.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 63 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 61 1 0 0 0 0 6 35 1 0 0 0 0 6 62 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 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 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 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 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 M END $$$$ XEO00127 Mifepristone -OEChem-04222009572D 67 71 0 1 0 0 0 0 0999 V2000 8.7010 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.9509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0084 0.3538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -2.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8184 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6285 1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4385 2.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -1.7961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 -1.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0529 -0.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 -3.0728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8214 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 -3.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -3.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 1.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -0.8363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -1.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8021 1.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9407 2.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0749 2.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 49 1 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 6 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 1 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 1 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 19 26 3 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END $$$$ XEO00128 Salmeterol xinafoate -OEChem-04222009572D 89 91 0 1 0 0 0 0 0999 V2000 15.8110 10.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8828 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 5.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2129 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9449 9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2129 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9449 10.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 4.3100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.6770 12.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8110 11.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6770 13.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 13.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 14.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3469 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4090 15.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6770 15.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7488 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4090 16.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6770 16.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 16.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 8.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 10.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 8.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 9.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2910 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6895 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8669 9.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4683 8.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0008 7.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6023 7.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1570 8.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5555 9.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4249 5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8235 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7329 10.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3344 10.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5589 4.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9575 4.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8099 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4808 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8890 11.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2876 12.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5989 12.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2004 11.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4649 13.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0664 13.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7551 13.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1536 13.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0779 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8838 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8838 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9460 15.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1401 15.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3503 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1473 0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9460 16.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1401 16.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5430 17.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0178 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 7.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 10.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 8.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 9.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 6.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 71 1 0 0 0 0 3 27 1 0 0 0 0 3 80 1 0 0 0 0 4 30 1 0 0 0 0 4 81 1 0 0 0 0 5 36 1 0 0 0 0 5 88 1 0 0 0 0 6 44 1 0 0 0 0 6 89 1 0 0 0 0 7 44 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 21 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 25 1 0 0 0 0 22 69 1 0 0 0 0 23 26 2 0 0 0 0 23 70 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 29 32 2 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 33 2 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 39 2 0 0 0 0 35 38 1 0 0 0 0 35 40 2 0 0 0 0 36 37 2 0 0 0 0 37 41 1 0 0 0 0 37 44 1 0 0 0 0 38 41 2 0 0 0 0 38 82 1 0 0 0 0 39 42 1 0 0 0 0 39 83 1 0 0 0 0 40 43 1 0 0 0 0 40 84 1 0 0 0 0 41 85 1 0 0 0 0 42 43 2 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 M END $$$$ XEO00129 Finasteride -OEChem-04222009582D 63 66 0 1 0 0 0 0 0999 V2000 7.9821 2.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.9203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.6393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.8222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.1778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.3222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.8222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 -2.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 3.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8897 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 2.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -3.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.9767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0425 1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8391 3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4424 4.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6605 3.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6970 1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4790 2.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0823 2.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1812 3.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3993 3.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 2.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 2 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 6 0 0 0 9 16 1 0 0 0 0 9 19 1 1 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 1 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 6 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 M END $$$$ XEO00130 Exemestane -OEChem-04222009582D 46 49 0 1 0 0 0 0 0999 V2000 8.6500 2.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.0930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 1.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 1.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -1.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 3.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.9049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 1.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -2.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -2.9702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 6 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 1 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 6 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 1 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 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 22 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 M END $$$$ XEO00131 Zileuton -OEChem-04222009582D 28 29 0 1 0 0 0 0 0999 V2000 4.6783 -0.1702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.2315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.6345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2619 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 1.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 2.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 1.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -1.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00132 Cidofovir -OEChem-04222009582D 32 32 0 1 0 0 0 0 0999 V2000 3.4030 -3.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 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 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 1 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 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 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 4.8059 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.4749 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 3.7320 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 11 2 1 6 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO00133 Capecitabine -OEChem-04222009582D 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 $$$$ XEO00134 Adenosine -OEChem-04222009582D 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 $$$$ XEO00135 Ferric citrate -OEChem-04222009582D 19 17 0 0 0 0 0 0 0999 V2000 5.6039 -0.7078 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 2.5123 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -1.3313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2236 -1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -1.1417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6039 0.2922 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2321 -1.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 1.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 -1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3311 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 1.3132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 0.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 4 1 3 3 -1 5 -1 6 -1 M END $$$$ XEO00136 Gallium nitrate -OEChem-04222009582D 13 9 0 0 0 0 0 0 0999 V2000 0.6160 0.5000 0.0000 Ga 0 1 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8660 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 M CHG 8 1 3 2 -1 3 -1 4 -1 5 -1 6 -1 7 -1 11 1 M CHG 2 12 1 13 1 M END $$$$ XEO00137 Venlafaxine hydrochloride -OEChem-04222009582D 49 49 0 1 0 0 0 0 0999 V2000 3.0068 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 5.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 5.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 7.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 5.8410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6106 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 8.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 6.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 6.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 5.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 4.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 5.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 7.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 6.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 5.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 7.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 8.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 8.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 8.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 6.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 7.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 8.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 7.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 4.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 6.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 7.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 7.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 5 1 0 0 0 0 2 35 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ XEO00138 Fenofibric acid -OEChem-04222009582D 37 38 0 0 0 0 0 0 0999 V2000 8.0622 4.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -3.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -3.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 10 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ XEO00139 Amprenavir -OEChem-04222009582D 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 $$$$ XEO00140 Zoledronic acid -OEChem-04222009592D 26 26 0 0 0 0 0 0 0999 V2000 3.1200 -1.1166 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -1.4826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -2.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -2.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -2.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.8834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 2.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -0.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -0.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 1.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 1.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -2.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 -2.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 -1.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 2.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00141 Brinzolamide -OEChem-04222009592D 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 $$$$ XEO00142 Voriconazole -OEChem-04222010002D 39 41 0 1 0 0 0 0 0999 V2000 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 0.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -0.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 1.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 22 1 0 0 0 0 10 4 1 1 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 1 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END $$$$ XEO00143 Atovaquone -OEChem-04222010002D 45 48 0 0 0 0 0 0 0999 V2000 2.0000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 O 0 0 0 0 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 $$$$ XEO00144 Bexarotene -OEChem-04222010012D 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 $$$$ XEO00145 Flunisolide -OEChem-04222010012D 62 66 0 1 0 0 0 0 0999 V2000 2.9438 -0.8087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.2041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 -0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 16 4 1 1 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 1 0 0 0 11 13 1 0 0 0 0 11 22 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 14 1 0 0 0 0 13 35 1 1 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END $$$$ XEO00146 Clarithromycin -OEChem-04222010012D 121123 0 1 0 0 0 0 0999 V2000 5.4641 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 0.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -3.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3210 4.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 0.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -2.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.9472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 3.5528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 3.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 0.2841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 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5.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 4.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 4.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 4.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 4.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 4.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 1.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 1.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -1.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9199 4.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 2.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.5159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.7428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 3.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -4.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -5.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 1 0 0 0 22 1 1 1 0 0 0 18 2 1 1 0 0 0 25 2 1 6 0 0 0 17 3 1 6 0 0 0 3 46 1 0 0 0 0 4 22 1 0 0 0 0 4 37 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 27 7 1 6 0 0 0 7 52 1 0 0 0 0 26 8 1 6 0 0 0 8106 1 0 0 0 0 30 9 1 6 0 0 0 9107 1 0 0 0 0 32 10 1 6 0 0 0 10108 1 0 0 0 0 34 11 1 6 0 0 0 11109 1 0 0 0 0 12 35 2 0 0 0 0 13 39 2 0 0 0 0 28 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 24 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 6 0 0 0 20 58 1 0 0 0 0 21 35 1 0 0 0 0 21 41 1 6 0 0 0 21 59 1 0 0 0 0 22 26 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 29 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 28 33 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 30 36 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 43 1 6 0 0 0 31 73 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 32 44 1 0 0 0 0 33 37 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 36 47 1 1 0 0 0 36 77 1 0 0 0 0 37 48 1 1 0 0 0 37 78 1 0 0 0 0 38 45 1 1 0 0 0 38 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 51 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 51118 1 0 0 0 0 52119 1 0 0 0 0 52120 1 0 0 0 0 52121 1 0 0 0 0 M END $$$$ XEO00147 Fulvestrant -OEChem-04222010022D 88 91 0 1 0 0 0 0 0999 V2000 11.4954 -3.1972 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 14.2620 -6.1654 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2621 -6.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2852 -8.1768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.2735 -7.1653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2737 -7.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 8.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 3.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6352 -3.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 5.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 6.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 5.2937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 5.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 7.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 7.0985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 5.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 4.2522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 6.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 5.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 4.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 2.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 5.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 3.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8339 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 5.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 4.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8455 1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7172 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6005 -0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6121 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4839 -2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3672 -3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3787 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2505 -5.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2620 -6.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2736 -7.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 4.9485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 4.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 6.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 7.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 7.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 7.1947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 4.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 5.1798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0848 3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 7.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 6.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 5.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 6.7085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 7.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 8.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 7.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 3.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 3.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 3.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1559 4.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 8.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 2.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 2.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 6.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 3.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4457 2.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0392 2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 5.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6402 0.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3290 0.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9225 1.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 -0.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5235 -0.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2123 -0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8058 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0003 -1.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4068 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 -2.2979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6892 -1.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9790 -3.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5725 -3.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7669 -4.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1734 -5.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8623 -5.2776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4558 -4.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 15 7 1 1 0 0 0 7 62 1 0 0 0 0 8 30 1 0 0 0 0 8 74 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 6 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 1 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 6 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 6 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 30 2 0 0 0 0 27 66 1 0 0 0 0 28 31 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 39 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 40 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 41 1 0 0 0 0 M END $$$$ XEO00148 Bosentan -OEChem-04222010022D 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 $$$$ XEO00149 Tadalafil -OEChem-04222010022D 48 53 0 1 0 0 0 0 0999 V2000 7.0213 -3.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 2.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 3.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -0.8864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 0.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 -2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -1.8374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2962 -0.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6782 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 0.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6837 -1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5834 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9361 1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6947 3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.6438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9027 -0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -2.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 -2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2319 -1.7124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0629 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9983 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -2.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5658 -3.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4412 -3.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4904 -2.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -2.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 2.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -0.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3147 3.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7597 3.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 6 0 0 0 9 11 1 0 0 0 0 9 16 1 1 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END $$$$ XEO00150 Valdecoxib -OEChem-04222010022D 36 38 0 0 0 0 0 0 0999 V2000 5.6622 -2.1144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 3.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -2.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -2.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 3.4244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -3.1144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 2.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 0.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 1.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 3.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 2.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 0.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.3547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1991 -3.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -3.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 5 9 2 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ XEO00151 Imatinib mesylate -OEChem-04222010022D 77 80 0 0 0 0 0 0 0999 V2000 12.3447 6.7055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 7.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8447 7.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8447 5.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 7.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 10.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 10.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 12.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 10.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 12.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 12.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4787 6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 10.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 9.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9418 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 10.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 12.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 13.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 11.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 9.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1687 6.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 5.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7887 5.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 6.8955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 42 1 0 0 0 0 2 25 2 0 0 0 0 3 77 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 60 1 0 0 0 0 9 28 1 0 0 0 0 9 33 1 0 0 0 0 9 64 1 0 0 0 0 10 33 1 0 0 0 0 10 34 2 0 0 0 0 11 33 2 0 0 0 0 11 37 1 0 0 0 0 12 39 1 0 0 0 0 12 41 2 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END $$$$ XEO00152 Gefitinib -OEChem-04222010022D 55 58 0 0 0 0 0 0 0999 V2000 12.3739 -3.5272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.1174 -2.5473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 2.5619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4085 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2687 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2572 -2.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9847 -2.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4157 0.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8092 -0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 23 2 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 M END $$$$ XEO00153 Docetaxel -OEChem-04222010032D 111116 0 1 0 0 0 0 0999 V2000 5.1483 -6.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -4.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -3.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -2.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6038 -5.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4245 -2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 4.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 4.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 3.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -3.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3274 -4.6239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2517 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5059 -5.2643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0994 -3.2107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4821 -2.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4156 -3.8320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5436 -4.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -5.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -1.3629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8804 -0.5819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9172 -0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 -5.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0019 -3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 -4.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 1.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5717 -4.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -5.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7770 2.7641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1453 -5.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7266 -6.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7228 -6.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1571 3.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9324 5.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8983 4.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 5.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 4.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 5.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -3.9186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -5.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -4.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -4.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -5.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -5.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -5.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5297 -2.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 -1.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -2.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -3.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -0.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 -0.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 0.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -0.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 -1.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -0.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 -0.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 -1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 1.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -0.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -5.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -6.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 -6.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 2.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8337 -3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5353 -5.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 3.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7630 -5.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -6.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 -6.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 2.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6105 2.6135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 4.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7560 3.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 5.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3367 5.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 6.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 6.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4698 6.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 5.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 4.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 4.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 4.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 5.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 6.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 17 2 1 1 0 0 0 2 36 1 0 0 0 0 20 3 1 1 0 0 0 3 37 1 0 0 0 0 21 4 1 6 0 0 0 4 80 1 0 0 0 0 22 5 1 6 0 0 0 5 81 1 0 0 0 0 6 26 2 0 0 0 0 30 7 1 6 0 0 0 7 85 1 0 0 0 0 31 8 1 1 0 0 0 8 39 1 0 0 0 0 9 36 2 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 41 12 1 1 0 0 0 12 95 1 0 0 0 0 13 51 1 0 0 0 0 13 55 1 0 0 0 0 14 51 2 0 0 0 0 44 15 1 1 0 0 0 15 51 1 0 0 0 0 15 97 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 59 1 1 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 6 0 0 0 19 23 1 0 0 0 0 19 60 1 1 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 38 1 0 0 0 0 37 40 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 89 1 0 0 0 0 42 45 1 0 0 0 0 42 90 1 0 0 0 0 43 46 2 0 0 0 0 43 91 1 0 0 0 0 44 48 1 0 0 0 0 44 92 1 0 0 0 0 45 47 2 0 0 0 0 45 93 1 0 0 0 0 46 47 1 0 0 0 0 46 94 1 0 0 0 0 47 96 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 49 98 1 0 0 0 0 50 53 2 0 0 0 0 50 99 1 0 0 0 0 52 54 2 0 0 0 0 52100 1 0 0 0 0 53 54 1 0 0 0 0 53101 1 0 0 0 0 54102 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 56103 1 0 0 0 0 56104 1 0 0 0 0 56105 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 57108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 58111 1 0 0 0 0 M END $$$$ XEO00154 Levofloxacin -OEChem-04222010032D 46 49 0 1 0 0 0 0 0999 V2000 6.3301 2.6342 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9179 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9644 -2.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 -1.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.4073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 -1.9351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2233 -1.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0690 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 -1.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.6593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -1.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -1.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -2.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -2.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -2.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5074 -3.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 1 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ XEO00155 Ezetimibe -OEChem-04222010032D 51 54 0 1 0 0 0 0 0999 V2000 2.0000 0.3435 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 4.6736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 2.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -4.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.3435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 0.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7071 -0.3636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4142 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9142 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 1.2095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5731 -1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9142 2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4142 3.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 -0.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -0.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 -0.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9968 0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0219 1.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 1.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5342 1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -3.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0342 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7242 1.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 4.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5342 2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 -4.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 10 2 0 0 0 0 14 4 1 1 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 1 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END $$$$ XEO00156 Naproxen -OEChem-04222010032D 31 32 0 1 0 0 0 0 0999 V2000 9.5312 1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7610 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 0.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9372 0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7070 1.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 6 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ XEO00157 Erlotinib hydrochloride -OEChem-04222010042D 54 55 0 0 0 0 0 0 0999 V2000 12.6275 5.3540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 4.6397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 7.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 6.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 5.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 4.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 7.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 3.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 4.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1903 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0736 4.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0620 3.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 10.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 1.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1672 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 6.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 6.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 8.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 9.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 7.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 9.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 8.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 2.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 5.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6141 4.4135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5954 2.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 11.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 10.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6275 5.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 19 2 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 3 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ XEO00158 Cholic acid -OEChem-04222010042D 69 72 0 1 0 0 0 0 0999 V2000 7.0628 1.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.0226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.5226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.5294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.2821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.4774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.5710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4586 -0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 0.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -2.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 1.7874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 59 1 0 0 0 0 16 2 1 6 0 0 0 2 62 1 0 0 0 0 25 3 1 6 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 6 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 1 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 1 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 6 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END $$$$ XEO00159 Bortezomib -OEChem-04222010052D 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 $$$$ XEO00160 Ritonavir -OEChem-04222010052D 98101 0 1 0 0 0 0 0999 V2000 12.6090 0.0476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9757 -1.3433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4398 1.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1090 0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6308 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1035 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6913 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5102 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7201 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1701 -0.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1897 -0.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0557 -0.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1929 0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0766 1.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7624 2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9438 2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 -3.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2615 -2.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 43 1 0 0 0 0 2 50 1 0 0 0 0 16 3 1 1 0 0 0 3 64 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 41 1 0 0 0 0 6 29 2 0 0 0 0 7 32 2 0 0 0 0 14 8 1 6 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 17 9 1 1 0 0 0 9 29 1 0 0 0 0 9 63 1 0 0 0 0 20 10 1 6 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 32 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 42 1 0 0 0 0 12 44 2 0 0 0 0 13 49 1 0 0 0 0 13 50 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 55 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 33 1 0 0 0 0 27 72 1 0 0 0 0 28 34 2 0 0 0 0 28 73 1 0 0 0 0 30 35 1 0 0 0 0 30 74 1 0 0 0 0 31 36 2 0 0 0 0 31 75 1 0 0 0 0 33 37 2 0 0 0 0 33 76 1 0 0 0 0 34 37 1 0 0 0 0 34 77 1 0 0 0 0 35 38 2 0 0 0 0 35 78 1 0 0 0 0 36 38 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 39 42 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 43 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 42 45 2 0 0 0 0 43 49 2 0 0 0 0 44 46 1 0 0 0 0 45 90 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 89 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 50 98 1 0 0 0 0 M END $$$$ XEO00161 Griseofulvin -OEChem-04222010052D 41 43 0 1 0 0 0 0 0999 V2000 6.5792 1.3858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -1.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -4.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 3.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -1.0354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6786 -1.5354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6786 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 4.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -0.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -2.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -1.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -1.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -2.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -2.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 2.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -1.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 -0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 2.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 2.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 4.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 4.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 8 2 1 6 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 1 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ XEO00162 Mometasone furoate -OEChem-04222010052D 65 69 0 1 0 0 0 0 0999 V2000 5.0182 -0.8385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 0.4647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 3.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.6045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -2.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -3.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -1.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.3227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 -0.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 -0.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 1.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 3.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 4.3094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 2 28 1 0 0 0 0 13 3 1 6 0 0 0 3 30 1 0 0 0 0 17 4 1 1 0 0 0 4 58 1 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 6 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 1 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 6 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 M END $$$$ XEO00163 Mycophenolic acid -OEChem-04222010062D 43 44 0 0 0 0 0 0 0999 V2000 11.8610 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5880 1.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2774 -0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2774 0.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0264 -1.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 -1.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ XEO00164 Azithromycin -OEChem-04222010062D 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 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -0.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -0.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 1.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0130 2.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -3.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4919 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -1.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 4.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 -2.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0811 -1.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9568 -1.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0026 -0.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 2.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 2.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -0.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -0.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -0.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6263 2.1464 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 $$$$ XEO00165 Obeticholic acid -OEChem-04222010062D 74 77 0 1 0 0 0 0 0999 V2000 7.9506 -2.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 4.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 2.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.5620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.0688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.7427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0789 -2.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.6932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4120 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1847 -3.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 1.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -4.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 3.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0848 -2.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7195 -2.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.4336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 -4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -3.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -3.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 1.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -3.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -4.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -4.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 3.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 4.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 62 1 0 0 0 0 24 2 1 6 0 0 0 2 71 1 0 0 0 0 3 30 1 0 0 0 0 3 74 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 6 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 1 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 1 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 35 1 6 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 25 1 6 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END $$$$ XEO00166 Diethylstilbestrol -OEChem-04222010062D 40 41 0 0 0 0 0 0 0999 V2000 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 M END $$$$ XEO00167 Alitretinoin -OEChem-04222010062D 50 50 0 0 0 0 0 0 0999 V2000 10.7942 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO00168 Decitabine -OEChem-04222010072D 28 29 0 1 0 0 0 0 0999 V2000 3.6377 1.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 3.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 3.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -0.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -0.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -1.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -1.7175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -3.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 2.3214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2558 1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 2.3214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 0.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3590 3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 0.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 1.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 2.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 0.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 3.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 3.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -0.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -3.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -3.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 12 5 1 6 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 6 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00169 Melphalan -OEChem-04222010072D 37 37 0 1 0 0 0 0 0999 V2000 6.0010 4.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 12 6 1 1 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ XEO00170 Posaconazole -OEChem-04222010072D 93 99 0 1 0 0 0 0 0999 V2000 3.4403 -3.4055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -6.4055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 -0.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6300 5.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8721 4.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -2.0454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 1.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 1.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4599 3.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1509 2.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7689 2.9229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -2.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1724 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6724 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 -1.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -5.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3345 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0477 4.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0409 1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5056 2.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0422 4.5784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1998 2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6410 5.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9919 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4567 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4599 3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4490 3.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2288 6.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 -3.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -3.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 -1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -3.5955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -5.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -5.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.8197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6991 0.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 -0.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 2.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0328 2.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 0.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7584 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0921 2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3125 2.9034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2056 -1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 1.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 -0.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8793 2.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4311 4.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9120 0.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0449 3.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7900 5.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2103 6.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1270 5.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4527 1.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5856 3.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 1.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8826 3.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7011 3.0985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0154 3.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7303 6.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5932 6.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7272 6.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2466 5.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 43 5 1 1 0 0 0 5 93 1 0 0 0 0 6 48 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 8 36 2 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 39 1 0 0 0 0 11 26 2 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 48 1 0 0 0 0 13 44 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 49 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 1 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 61 1 0 0 0 0 24 28 2 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 38 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 1 0 0 0 40 78 1 0 0 0 0 41 46 1 0 0 0 0 41 79 1 0 0 0 0 42 47 2 0 0 0 0 42 80 1 0 0 0 0 43 50 1 0 0 0 0 43 81 1 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 45 51 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 47 85 1 0 0 0 0 49 86 1 0 0 0 0 50 87 1 0 0 0 0 50 88 1 0 0 0 0 50 89 1 0 0 0 0 51 90 1 0 0 0 0 51 91 1 0 0 0 0 51 92 1 0 0 0 0 M END $$$$ XEO00171 Potassium perchlorate -OEChem-04222010072D 6 4 0 0 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ XEO00172 Dimethyl fumarate -OEChem-04222010072D 18 17 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00173 Cannabidiol -OEChem-04222010082D 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 $$$$ XEO00174 Propylthiouracil -OEChem-04222010082D 21 21 0 0 0 0 0 0 0999 V2000 7.1962 -1.1900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ XEO00175 Dienestrol -OEChem-04222010082D 38 39 0 0 0 0 0 0 0999 V2000 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 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 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END $$$$ XEO00176 Methimazole -OEChem-04222010082D 13 13 0 0 0 0 0 0 0999 V2000 4.5691 -0.2414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.5202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -2.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 M END $$$$ XEO00177 Sulindac -OEChem-04222010082D 42 44 0 1 0 0 0 0 0999 V2000 3.1836 3.4109 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -2.3216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -4.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -2.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 3.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -3.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -3.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 0.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 2.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 1.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 3.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -4.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 4.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 4.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 4.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 19 2 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 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END $$$$ XEO00178 Capsaicin -OEChem-04222010082D 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 $$$$ XEO00179 Orlistat -OEChem-04222010092D 88 88 0 1 0 0 0 0 0999 V2000 8.0191 0.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3992 2.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6240 1.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7112 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0382 2.7684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 1.4235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0191 1.4235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7262 2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 1.8718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0191 0.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9510 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9169 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1757 -0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1416 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4004 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3652 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0723 3.0272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3664 -1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8135 3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6252 -2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8475 4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5911 -3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8499 -3.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5887 5.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1404 3.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8159 -4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7453 3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0747 -5.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5919 1.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 1.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9882 2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 2.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8199 2.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 2.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5317 2.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 0.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 1.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5345 0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9709 1.2647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 2.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 3.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5581 -0.3729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1217 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7593 -0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1957 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 1.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 1.7582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7828 -1.5977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3464 -2.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2327 2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9840 -1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4204 -1.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 3.3828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 3.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4311 4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8675 4.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0075 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5711 -3.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 4.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2088 -2.9732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6451 -2.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 3.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 2.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2323 -4.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7959 -4.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1876 5.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 5.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 5.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7020 3.9832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7020 3.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 3.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4335 -4.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8699 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5848 4.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4758 -5.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2351 -5.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6735 -5.0574 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 11 2 1 1 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 21 2 0 0 0 0 5 34 2 0 0 0 0 22 6 1 6 0 0 0 6 34 1 0 0 0 0 6 74 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 7 36 1 0 0 0 0 8 10 1 1 0 0 0 8 12 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 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 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 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 68 1 0 0 0 0 28 30 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 30 33 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 35 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 M END $$$$ XEO00180 Quinine -OEChem-04222010092D 48 51 0 1 0 0 0 0 0999 V2000 5.5320 0.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9557 1.4507 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 -3.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8217 1.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 0.2350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2300 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 1.3986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1923 3.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3263 2.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1507 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9167 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -3.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5578 2.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0484 0.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 -0.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 -0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2200 2.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 3.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8980 3.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5094 -0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3462 0.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 3.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7723 2.5213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8091 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4993 1.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -3.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -3.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 38 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 1 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 6 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 1 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END $$$$ XEO00181 Dasatinib -OEChem-04222010092D 59 62 0 0 0 0 0 0 0999 V2000 5.4791 -4.5609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.0963 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 6.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 -3.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 4.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 0.9915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -4.7699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 5.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 5.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -5.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 -7.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -6.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -6.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -7.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 4.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 4.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 3.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0645 3.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 2.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 6.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 5.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 5.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 6.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 7.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -0.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 -1.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -3.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -4.8347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -7.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -5.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -6.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 -7.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 -6.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -7.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 28 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 23 2 0 0 0 0 10 26 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END $$$$ XEO00182 Tolcapone -OEChem-04222010102D 31 32 0 0 0 0 0 0 0999 V2000 6.8671 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2500 0.0000 N 0 3 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 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.9400 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 7.4040 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO00183 Dinoprost -OEChem-04222010102D 59 59 0 1 0 0 0 0 0999 V2000 7.4820 -3.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 -1.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -2.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5698 -1.5429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0698 -3.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3788 -2.1307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0698 -3.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1155 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -3.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 -1.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -3.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -4.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 -2.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 2.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 3.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 4.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 3.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 0.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 3.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 4.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 35 1 0 0 0 0 9 2 1 6 0 0 0 2 36 1 0 0 0 0 15 3 1 1 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 6 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 1 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END $$$$ XEO00184 Calcitriol -OEChem-04222010102D 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 0 0 0 0 0 0 0 0 0 0 5.4641 -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 2 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 0 0 0 0 0 0 0 0 0 6.0841 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 1.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 4.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 3.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 2.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8392 4.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4425 4.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 5.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 4.2765 0.0000 H 0 0 0 0 0 0 0 0 0 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 $$$$ XEO00185 Entacapone -OEChem-04222010112D 37 37 0 0 0 0 0 0 0999 V2000 4.5981 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 36 1 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 22 3 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 4 -1 7 1 M END $$$$ XEO00186 Isotretinoin -OEChem-04222010122D 50 50 0 0 0 0 0 0 0999 V2000 9.0622 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 4.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO00187 Levetiracetam -OEChem-04222010122D 26 26 0 1 0 0 0 0 0999 V2000 5.4921 0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2320 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 0.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 2.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00188 Sirolimus -OEChem-04222010122D 144147 0 1 0 0 0 0 0999 V2000 6.7839 -2.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 -3.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -1.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6916 -0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2055 0.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 1.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0194 1.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6377 -1.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8113 0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -1.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 1.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 -0.6783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6499 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3819 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.1784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3820 -2.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5159 -2.6783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8732 1.0877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2151 2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8883 0.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5512 0.0064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9453 2.4883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6774 -0.5117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5434 -2.0117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4329 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4289 -1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 3.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -3.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1880 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 2.7686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8113 -2.0117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2583 3.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.1954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9453 -3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 0.4883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6980 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 -1.0117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0171 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2133 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 -1.0117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8831 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0528 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 -0.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 -1.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9925 -1.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5939 -0.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1098 0.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8566 0.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 -2.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9925 -2.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0528 -2.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6611 0.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8663 1.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 1.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 0.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 2.9658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 3.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1481 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0529 -3.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 2.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9641 -2.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0433 -0.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6442 0.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6357 -2.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0402 -1.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7333 4.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3347 3.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8894 1.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2879 2.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2099 4.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4128 4.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2879 3.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8894 4.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 -2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0759 -2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 -3.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 -4.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -3.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6660 0.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5829 1.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7100 1.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 3.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3192 -1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2144 0.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 3.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0978 4.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 3.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3253 -3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 -4.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5653 -3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 0.6226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 -1.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 1.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 -0.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1154 -0.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 -1.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 3.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 3.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 2.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -1.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2133 -3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -0.0367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 -0.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 -2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 -1.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -2.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -1.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 -0.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 -3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -0.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 -0.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 0.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 1 38 1 0 0 0 0 21 2 1 1 0 0 0 2 85 1 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 28 5 1 6 0 0 0 5110 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 40 2 0 0 0 0 44 9 1 1 0 0 0 9 53 1 0 0 0 0 10 41 2 0 0 0 0 49 11 1 6 0 0 0 11131 1 0 0 0 0 52 12 1 1 0 0 0 12 65 1 0 0 0 0 13 56 2 0 0 0 0 14 27 1 0 0 0 0 14 35 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 6 0 0 0 15 66 1 0 0 0 0 16 19 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 20 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 18 22 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 19 21 1 0 0 0 0 19 73 1 0 0 0 0 20 21 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 22 77 1 0 0 0 0 23 25 1 0 0 0 0 23 78 1 1 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 24 81 1 0 0 0 0 25 34 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 26 42 1 6 0 0 0 26 84 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 86 1 1 0 0 0 28 40 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 29 87 1 6 0 0 0 30 31 1 0 0 0 0 30 88 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 36 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 34 43 1 0 0 0 0 35 37 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 37 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 37 98 1 0 0 0 0 37 99 1 0 0 0 0 38102 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 39 44 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 40 41 1 0 0 0 0 42105 1 0 0 0 0 42106 1 0 0 0 0 42107 1 0 0 0 0 43 45 1 1 0 0 0 43 46 1 0 0 0 0 43108 1 0 0 0 0 44 47 1 0 0 0 0 44109 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 45113 1 0 0 0 0 46 48 2 0 0 0 0 46114 1 0 0 0 0 47 50 1 0 0 0 0 47 51 2 0 0 0 0 48 49 1 0 0 0 0 48 54 1 0 0 0 0 49 52 1 0 0 0 0 49118 1 0 0 0 0 50115 1 0 0 0 0 50116 1 0 0 0 0 50117 1 0 0 0 0 51 57 1 0 0 0 0 51119 1 0 0 0 0 52 56 1 0 0 0 0 52120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 53123 1 0 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 54126 1 0 0 0 0 55 56 1 0 0 0 0 55 58 1 0 0 0 0 55 60 1 1 0 0 0 55127 1 0 0 0 0 57 61 2 0 0 0 0 57128 1 0 0 0 0 58 59 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 59 62 1 0 0 0 0 59 63 1 6 0 0 0 59132 1 0 0 0 0 60133 1 0 0 0 0 60134 1 0 0 0 0 60135 1 0 0 0 0 61 64 1 0 0 0 0 61136 1 0 0 0 0 62 64 2 0 0 0 0 62137 1 0 0 0 0 63138 1 0 0 0 0 63139 1 0 0 0 0 63140 1 0 0 0 0 64141 1 0 0 0 0 65142 1 0 0 0 0 65143 1 0 0 0 0 65144 1 0 0 0 0 M END $$$$ XEO00189 Topiramate -OEChem-04222010122D 43 45 0 1 0 0 0 0 0999 V2000 8.6690 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -0.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 1.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8079 -0.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 0.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1690 0.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 1.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -0.0253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3388 0.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0709 0.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3388 1.4747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2049 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 -2.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3163 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -0.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -0.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 2.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 1.4496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -2.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -2.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -2.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -2.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -0.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 2.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 1.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 0.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 2.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 6 0 0 0 12 14 1 0 0 0 0 12 24 1 1 0 0 0 13 18 1 6 0 0 0 14 15 1 0 0 0 0 14 25 1 1 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ XEO00190 Palbociclib -OEChem-04222010132D 62 66 0 0 0 0 0 0 0999 V2000 2.8660 -0.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -0.4948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 1.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3359 2.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.0607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.4843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 2.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3320 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4718 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7320 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8680 1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -2.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 -2.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -1.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -3.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -3.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -3.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 -3.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 2.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0637 0.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8608 0.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3940 3.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9929 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5418 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9430 1.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8721 3.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0751 3.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8740 2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8703 2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8578 -1.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 20 1 0 0 0 0 7 25 2 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 30 2 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 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 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 19 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 43 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 29 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END $$$$ XEO00191 Everolimus -OEChem-04222010152D 151154 0 1 0 0 0 0 0999 V2000 8.2865 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1658 -1.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 3.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -0.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6916 0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2055 1.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0194 2.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -4.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8113 1.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6377 -0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 1.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -0.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 2.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 0.3227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5734 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9811 1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3998 -1.3049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4602 -1.6470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6941 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 1.9502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2151 2.9502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3491 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 3.4112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5512 0.9292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6774 0.4112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3468 -2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -1.0888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4329 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 2.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 4.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4289 -0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9922 -2.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 4.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 4.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 -1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6774 1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5171 3.6914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8113 1.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1880 1.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -3.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8113 -1.0888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2583 4.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 2.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9453 -1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 2.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.1183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9453 -2.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 1.4112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6344 3.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6980 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 -0.0888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2133 -1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 -0.0888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8831 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 -1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3901 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1560 -0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8834 0.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 0.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 -0.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5637 1.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2911 1.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9824 -1.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9351 -2.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 -0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3841 -1.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6782 2.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9512 2.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 1.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8121 1.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 0.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 3.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0391 3.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 3.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1481 1.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7268 -2.9738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9641 -1.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0433 0.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6442 1.0076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6357 -1.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0402 -0.4874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7333 4.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3347 4.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 -2.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8845 -3.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8894 2.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2879 3.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2099 5.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4128 5.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2879 4.3035 0.0000 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 4.5326 1.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 3.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 4.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 3.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 0.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1154 0.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4859 -0.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -0.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2133 -2.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -0.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -1.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 -1.7088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -1.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3472 -0.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6521 0.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4252 1.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 1.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 -2.2088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 0.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 1.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 1 30 1 0 0 0 0 20 2 1 1 0 0 0 2 36 1 0 0 0 0 3 24 1 0 0 0 0 3 33 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 29 5 1 6 0 0 0 5116 1 0 0 0 0 6 33 2 0 0 0 0 7 37 2 0 0 0 0 8 42 2 0 0 0 0 9 46 1 0 0 0 0 9121 1 0 0 0 0 10 44 2 0 0 0 0 47 11 1 1 0 0 0 11 57 1 0 0 0 0 52 12 1 6 0 0 0 12138 1 0 0 0 0 55 13 1 1 0 0 0 13 68 1 0 0 0 0 14 58 2 0 0 0 0 15 27 1 0 0 0 0 15 38 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 1 0 0 0 16 69 1 0 0 0 0 17 20 1 0 0 0 0 17 70 1 0 0 0 0 17 71 1 0 0 0 0 18 22 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 19 23 1 0 0 0 0 19 74 1 0 0 0 0 19 75 1 0 0 0 0 20 21 1 0 0 0 0 20 76 1 0 0 0 0 21 22 1 0 0 0 0 21 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 1 0 0 0 23 80 1 0 0 0 0 24 26 1 0 0 0 0 24 81 1 1 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 25 84 1 0 0 0 0 26 37 1 0 0 0 0 26 85 1 0 0 0 0 26 86 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 87 1 1 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 6 0 0 0 28 88 1 0 0 0 0 29 42 1 0 0 0 0 30 46 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 31 35 1 0 0 0 0 31 41 1 0 0 0 0 31 91 1 6 0 0 0 32 35 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 34 39 1 0 0 0 0 34 96 1 0 0 0 0 34 97 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 98 1 0 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37 43 1 0 0 0 0 38 40 1 0 0 0 0 38101 1 0 0 0 0 38102 1 0 0 0 0 39 40 1 0 0 0 0 39103 1 0 0 0 0 39104 1 0 0 0 0 40105 1 0 0 0 0 40106 1 0 0 0 0 41 47 1 0 0 0 0 41107 1 0 0 0 0 41108 1 0 0 0 0 42 44 1 0 0 0 0 43 48 1 1 0 0 0 43 49 1 0 0 0 0 43109 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 46113 1 0 0 0 0 46114 1 0 0 0 0 47 50 1 0 0 0 0 47115 1 0 0 0 0 48117 1 0 0 0 0 48118 1 0 0 0 0 48119 1 0 0 0 0 49 51 2 0 0 0 0 49120 1 0 0 0 0 50 53 1 0 0 0 0 50 54 2 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 55 1 0 0 0 0 52122 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 53125 1 0 0 0 0 54 60 1 0 0 0 0 54126 1 0 0 0 0 55 58 1 0 0 0 0 55127 1 0 0 0 0 56128 1 0 0 0 0 56129 1 0 0 0 0 56130 1 0 0 0 0 57131 1 0 0 0 0 57132 1 0 0 0 0 57133 1 0 0 0 0 58 59 1 0 0 0 0 59 61 1 0 0 0 0 59 63 1 1 0 0 0 59134 1 0 0 0 0 60 64 2 0 0 0 0 60135 1 0 0 0 0 61 62 1 0 0 0 0 61136 1 0 0 0 0 61137 1 0 0 0 0 62 65 1 0 0 0 0 62 66 1 6 0 0 0 62139 1 0 0 0 0 63140 1 0 0 0 0 63141 1 0 0 0 0 63142 1 0 0 0 0 64 67 1 0 0 0 0 64143 1 0 0 0 0 65 67 2 0 0 0 0 65144 1 0 0 0 0 66145 1 0 0 0 0 66146 1 0 0 0 0 66147 1 0 0 0 0 67148 1 0 0 0 0 68149 1 0 0 0 0 68150 1 0 0 0 0 68151 1 0 0 0 0 M END $$$$ XEO00192 Dutasteride -OEChem-04222010152D 67 71 0 1 0 0 0 0 0999 V2000 12.2533 0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.3298 1.6031 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.8412 0.2674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2463 4.6568 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6584 4.5803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 3.2446 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -4.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -0.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -2.4386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.9386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -3.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -3.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 -4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -3.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9141 3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -1.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -4.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -3.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -4.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -4.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -1.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -1.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0425 0.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 2.0898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8350 2.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7531 3.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 22 1 0 0 0 0 9 29 1 0 0 0 0 9 62 1 0 0 0 0 10 27 1 0 0 0 0 10 30 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 6 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 6 0 0 0 15 22 1 0 0 0 0 15 25 1 1 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 1 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 6 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 M END $$$$ XEO00193 Belinostat -OEChem-04222010152D 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 $$$$ XEO00194 Omacor -OEChem-04222010162D 120118 0 0 0 0 0 0 0999 V2000 2.2690 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 16.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 15.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.0000 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 4.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 16.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 16.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 15.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 16.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 16.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 13.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 14.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8982 13.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 11.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 16.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 13.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 11.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 13.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 12.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 13.2400 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 0.9699 11.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 16.2400 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 2.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 10.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 16.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 0.3800 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 7.2531 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 15.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 15.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 17.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 17.2149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 15.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 14.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 17.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5691 16.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 13.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 13.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 15.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 13.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 12.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 12.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5691 11.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 11.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 13.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 13.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 11.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 11.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 14.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 11.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 12.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 13.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 12.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 15.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 15.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 10.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 10.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 17.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 17.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 16.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 9.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 3 32 1 0 0 0 0 3 43 1 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 8 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 7 10 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 9 2 0 0 0 0 8 57 1 0 0 0 0 9 11 1 0 0 0 0 9 58 1 0 0 0 0 11 12 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 13 2 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 62 1 0 0 0 0 14 18 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 24 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 32 1 0 0 0 0 17 69 1 0 0 0 0 17 70 1 0 0 0 0 18 23 2 0 0 0 0 18 71 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 22 2 0 0 0 0 20 74 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 21 76 1 0 0 0 0 21 77 1 0 0 0 0 22 75 1 0 0 0 0 23 78 1 0 0 0 0 24 81 1 0 0 0 0 24 82 1 0 0 0 0 24 83 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 27 2 0 0 0 0 26 84 1 0 0 0 0 27 85 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 29 31 2 0 0 0 0 29 88 1 0 0 0 0 30 36 2 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 37 2 0 0 0 0 34 93 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 35 94 1 0 0 0 0 35 95 1 0 0 0 0 36 96 1 0 0 0 0 37 97 1 0 0 0 0 38 40 2 0 0 0 0 38 98 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 99 1 0 0 0 0 39100 1 0 0 0 0 40101 1 0 0 0 0 41 44 2 0 0 0 0 41102 1 0 0 0 0 42 47 2 0 0 0 0 42103 1 0 0 0 0 43 48 1 0 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 44 45 1 0 0 0 0 44106 1 0 0 0 0 45 49 1 0 0 0 0 45107 1 0 0 0 0 45108 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 47111 1 0 0 0 0 48112 1 0 0 0 0 48113 1 0 0 0 0 48114 1 0 0 0 0 49115 1 0 0 0 0 49116 1 0 0 0 0 49117 1 0 0 0 0 50118 1 0 0 0 0 50119 1 0 0 0 0 50120 1 0 0 0 0 M END $$$$ XEO00195 Crizotinib -OEChem-04222010172D 52 55 0 1 0 0 0 0 0999 V2000 7.4888 3.5047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 3.5047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 5.5047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -2.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -4.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.3317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 1.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -3.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 2.5047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4888 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 5.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 5.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 5.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -2.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -4.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 -3.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -3.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -5.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -4.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -3.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -4.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -5.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 0.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -1.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 2.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 1.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 5.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 0.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 6.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 22 4 1 6 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 17 2 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 23 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ XEO00196 Mdv-3100 -OEChem-04222010182D 48 50 0 0 0 0 0 0 0999 V2000 6.3582 -0.4700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2627 2.1991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.8827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -4.6148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 3.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.7901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 4.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 1.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 2.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 5.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 1.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 0.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 1.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 0.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 3.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 5.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 5.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9947 6.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 6.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 13 2 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 10 45 1 0 0 0 0 11 31 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END $$$$ XEO00197 Bivalirudin -OEChem-04222010182D 293298 0 1 0 0 0 0 0999 V2000 13.4735 -6.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9062 6.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1209 9.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -8.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3576 8.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0205 3.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0483 -2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 -6.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9990 6.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6446 -2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 -10.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -10.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -8.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1309 -3.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9720 -5.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0010 -4.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5252 0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -6.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0389 2.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9379 4.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8800 1.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7331 1.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -7.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -8.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -10.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9164 7.6540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2246 10.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2773 -28.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5217 -27.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7011 -2.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0378 5.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2031 7.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 12.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6792 -30.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0594 8.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7296 -26.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 -3.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1204 6.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -2.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1420 9.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9472 -28.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 15.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3044 -23.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0812 -32.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8132 -32.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 -7.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -29.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 16.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -30.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1239 -21.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2218 -22.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7570 -24.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4873 -8.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 20.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6987 -18.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9125 -12.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3103 -17.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 21.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5182 -17.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0930 -13.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3894 -8.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9246 -9.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 24.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8004 -14.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0876 -15.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9951 -13.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5303 -14.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4605 25.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7285 24.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5945 23.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5945 26.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5945 29.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1304 27.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2644 27.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2644 30.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8624 33.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9768 7.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1926 9.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0569 -29.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8789 6.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6893 8.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4113 -29.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 12.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 -3.8394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4238 -27.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5241 6.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4537 3.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0441 8.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 -29.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9615 7.6641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5227 9.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 14.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6435 10.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1454 -24.9450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7226 -5.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6067 7.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6126 2.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9472 -29.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9184 1.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5542 -1.2650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6567 16.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8181 -22.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7442 3.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1788 11.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0010 -7.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4846 11.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9636 16.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5182 12.2969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 18.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5397 -20.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3283 -10.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3887 19.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 21.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2124 -17.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6067 -12.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9340 -15.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 23.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2547 21.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1208 19.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5702 23.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1926 25.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7393 21.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4605 27.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8624 27.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1304 29.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5323 28.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 7.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1677 8.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1459 8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6459 7.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3835 9.1556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1847 6.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6926 8.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6926 8.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1357 5.9146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0016 9.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1433 -29.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2479 -30.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.6085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3436 4.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2260 -31.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7260 -30.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5421 -3.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1926 10.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4325 9.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0586 11.2434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2331 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9241 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2947 4.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 10.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2773 -29.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2648 -28.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7383 9.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 4.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2159 -28.2395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -1.3915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4932 -3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8299 6.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5304 10.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7906 11.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5731 6.9439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 7.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5026 3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5453 -29.4334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 3.1085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9590 -28.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5453 -28.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3652 7.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6567 10.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9951 8.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 244254 1 0 0 0 0 245249 1 0 0 0 0 246255 2 0 0 0 0 247251 1 0 0 0 0 247520 1 0 0 0 0 247521 1 0 0 0 0 248256 1 0 0 0 0 248257 1 0 0 0 0 248522 1 0 0 0 0 249259 1 0 0 0 0 249524 1 0 0 0 0 250258 1 0 0 0 0 250528 1 0 0 0 0 251261 1 0 0 0 0 251530 1 0 0 0 0 251531 1 0 0 0 0 253264 1 0 0 0 0 253532 1 0 0 0 0 254265 2 0 0 0 0 254533 1 0 0 0 0 255262 1 0 0 0 0 255534 1 0 0 0 0 256535 1 0 0 0 0 256536 1 0 0 0 0 256537 1 0 0 0 0 258262 2 0 0 0 0 258539 1 0 0 0 0 259540 1 0 0 0 0 259541 1 0 0 0 0 259542 1 0 0 0 0 260263 1 0 0 0 0 261544 1 0 0 0 0 261545 1 0 0 0 0 262546 1 0 0 0 0 263269 1 0 0 0 0 263547 1 0 0 0 0 264267 2 0 0 0 0 264548 1 0 0 0 0 265267 1 0 0 0 0 265549 1 0 0 0 0 266271 1 0 0 0 0 266272 1 0 0 0 0 266551 1 0 0 0 0 267552 1 0 0 0 0 268270 1 0 0 0 0 269273 1 0 0 0 0 269553 1 0 0 0 0 269554 1 0 0 0 0 270275 1 0 0 0 0 270556 1 0 0 0 0 271276 1 0 0 0 0 271559 1 0 0 0 0 271560 1 0 0 0 0 273282 2 0 0 0 0 273283 1 0 0 0 0 274277 1 0 0 0 0 275561 1 0 0 0 0 275562 1 0 0 0 0 276288 1 0 0 0 0 276564 1 0 0 0 0 276565 1 0 0 0 0 277284 1 0 0 0 0 277566 1 0 0 0 0 279285 1 0 0 0 0 279287 1 0 0 0 0 279568 1 0 0 0 0 280281 1 0 0 0 0 280286 1 0 0 0 0 280569 1 0 0 0 0 282289 1 0 0 0 0 282570 1 0 0 0 0 283290 2 0 0 0 0 283571 1 0 0 0 0 284291 1 0 0 0 0 284572 1 0 0 0 0 284573 1 0 0 0 0 286292 1 0 0 0 0 286575 1 0 0 0 0 286576 1 0 0 0 0 287296 1 0 0 0 0 287578 1 0 0 0 0 287579 1 0 0 0 0 289294 2 0 0 0 0 289582 1 0 0 0 0 290294 1 0 0 0 0 290583 1 0 0 0 0 291298 2 0 0 0 0 292299 1 0 0 0 0 292585 1 0 0 0 0 292586 1 0 0 0 0 293295 1 0 0 0 0 294588 1 0 0 0 0 295297 1 0 0 0 0 295589 1 0 0 0 0 297301 1 0 0 0 0 297590 1 0 0 0 0 297591 1 0 0 0 0 298593 1 0 0 0 0 300596 1 0 0 0 0 301305 1 0 0 0 0 301597 1 0 0 0 0 301598 1 0 0 0 0 302303 1 0 0 0 0 303304 1 0 0 0 0 303600 1 0 0 0 0 304306 1 0 0 0 0 304601 1 0 0 0 0 304602 1 0 0 0 0 306605 1 0 0 0 0 306606 1 0 0 0 0 307308 1 0 0 0 0 308309 1 0 0 0 0 308607 1 0 0 0 0 309609 1 0 0 0 0 309610 1 0 0 0 0 310612 1 0 0 0 0 310613 1 0 0 0 0 310614 1 0 0 0 0 311312 1 0 0 0 0 312313 1 0 0 0 0 312615 1 0 0 0 0 313314 1 0 0 0 0 313617 1 0 0 0 0 313618 1 0 0 0 0 314317 2 0 0 0 0 314318 1 0 0 0 0 315316 1 0 0 0 0 316319 1 0 0 0 0 316620 1 0 0 0 0 317320 1 0 0 0 0 317621 1 0 0 0 0 318321 2 0 0 0 0 318622 1 0 0 0 0 319623 1 0 0 0 0 319624 1 0 0 0 0 320322 2 0 0 0 0 320625 1 0 0 0 0 321322 1 0 0 0 0 321626 1 0 0 0 0 M END $$$$ XEO00199 Doxycycline -OEChem-04222010202D 56 59 0 1 0 0 0 0 0999 V2000 6.9338 -1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 -0.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0678 0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 -0.9593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 -1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2277 -1.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -2.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -1.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -2.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 -1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 41 1 0 0 0 0 14 2 1 6 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 15 9 1 6 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 6 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END $$$$ XEO00200 Tetracycline -OEChem-04222010202D 56 59 0 1 0 0 0 0 0999 V2000 6.0678 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 -1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 -2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 -1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 41 1 0 0 0 0 16 2 1 1 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 15 9 1 6 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 6 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END $$$$ XEO00201 Chlortetracycline -OEChem-04222010202D 56 59 0 1 0 0 0 0 0999 V2000 10.5194 -2.0023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 -0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 -0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 -1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 -2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 15 2 1 6 0 0 0 2 42 1 0 0 0 0 17 3 1 1 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 16 10 1 6 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 6 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END $$$$ XEO00202 Oxytetracycline -OEChem-04222010202D 57 60 0 1 0 0 0 0 0999 V2000 6.9338 1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -2.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 -2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7998 0.4246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9338 0.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0678 -0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6938 0.9593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6505 1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 2.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -2.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8675 2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5238 1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -2.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 -2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 1 0 0 0 1 41 1 0 0 0 0 15 2 1 1 0 0 0 2 42 1 0 0 0 0 17 3 1 6 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 16 10 1 1 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 1 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END $$$$ XEO00203 Dicumarol -OEChem-04222010202D 37 40 0 0 0 0 0 0 0999 V2000 9.0105 -0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 1.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -1.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -2.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7097 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3525 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0508 2.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3810 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7448 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 0.5921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -0.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6468 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7740 0.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2850 3.0322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3558 1.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END $$$$ XEO00204 Piroxicam -OEChem-04222010202D 36 38 0 1 0 0 0 0 0999 V2000 4.6660 -2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.8999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ XEO00205 Meloxicam -OEChem-04222010202D 36 38 0 1 0 0 0 0 0999 V2000 4.6660 -2.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 2.1195 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -3.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -3.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.8750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1777 0.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3468 2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7535 3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.0296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -2.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -1.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3199 2.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0057 3.8074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 3.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 9 20 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ XEO00206 Phenprocoumon -OEChem-04222010202D 37 39 0 1 0 0 0 0 0999 V2000 4.6660 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2673 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 36 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ XEO00207 Oxaliplatin -OEChem-04222010222D 21 19 0 0 0 0 0 0 0999 V2000 3.3987 -0.4955 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 4.2077 -1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -2.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -2.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.0923 0.0000 N 0 5 0 0 0 1 0 0 0 0 0 0 4.2077 0.0923 0.0000 N 0 5 0 0 0 1 0 0 0 0 0 0 2.8987 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 1.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 2.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -0.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 1.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 3.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 3.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M CHG 3 1 2 6 -1 7 -1 M END $$$$ XEO00208 Acyclovir -OEChem-04222010222D 27 28 0 0 0 0 0 0 0999 V2000 7.3704 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9702 2.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.2936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 0.7443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 2.4334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 1.4003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2734 1.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5769 3.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00209 Clozapine -OEChem-04222010222D 42 45 0 0 0 0 0 0 0999 V2000 8.7204 -1.2603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 0.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 2.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -2.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -0.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 2.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 3.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 2.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -0.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -3.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -3.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 -0.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -2.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -3.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 M END $$$$ XEO00210 Allopurinol -OEChem-04222010222D 14 15 0 0 0 0 0 0 0999 V2000 3.4030 1.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -1.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -0.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 1.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 -1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO00211 Pemetrexed -OEChem-04222010222D 52 54 0 1 0 0 0 0 0999 V2000 4.2690 -2.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9452 1.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1914 3.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 1.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1878 5.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8987 4.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -5.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5916 1.3941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.5757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -2.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -3.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -2.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9022 2.3446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -5.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -4.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2344 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3024 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5450 4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9702 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8807 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 4.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 -2.7331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -3.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 -2.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3163 1.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -4.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6874 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8518 2.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -5.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0736 -1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0056 0.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 3.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9276 4.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5769 -0.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 0.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7981 3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7738 6.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 28 2 0 0 0 0 3 29 1 0 0 0 0 3 51 1 0 0 0 0 4 29 2 0 0 0 0 5 31 1 0 0 0 0 5 52 1 0 0 0 0 6 31 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 17 8 1 1 0 0 0 8 28 1 0 0 0 0 8 43 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 48 1 0 0 0 0 10 18 1 0 0 0 0 10 30 2 0 0 0 0 11 30 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 25 31 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ XEO00212 Sildenafil citrate -OEChem-04222010222D 84 86 0 0 0 0 0 0 0999 V2000 4.0010 2.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 3.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 1.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 10.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 12.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 8.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 12.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 8.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1434 1.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 2.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1434 3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4541 4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4326 4.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4541 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7432 5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 10.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 10.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 11.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 11.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 9.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 11.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 1.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 2.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 0.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.3076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4335 4.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8403 4.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4531 3.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 4.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8648 0.3967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6467 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0434 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 6.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 5.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3326 5.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9359 5.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1539 5.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6412 5.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 6.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 10.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 10.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2489 11.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 12.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 9.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 11.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 9.1905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 13.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 4 28 1 0 0 0 0 4 38 1 0 0 0 0 5 35 2 0 0 0 0 6 40 1 0 0 0 0 6 81 1 0 0 0 0 7 44 1 0 0 0 0 7 82 1 0 0 0 0 8 44 2 0 0 0 0 9 45 1 0 0 0 0 9 83 1 0 0 0 0 10 46 1 0 0 0 0 10 84 1 0 0 0 0 11 45 2 0 0 0 0 12 46 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 30 1 0 0 0 0 15 35 1 0 0 0 0 15 61 1 0 0 0 0 16 30 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 17 37 1 0 0 0 0 18 33 2 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 46 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END $$$$ XEO00213 Aspirin -OEChem-04222009262D 21 21 0 0 0 0 0 0 0999 V2000 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO00214 Dipyridamole -OEChem-04222009282D 76 79 0 0 0 0 0 0 0999 V2000 4.2690 -3.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2536 3.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 -2.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 1.0519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 1.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7437 -2.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4756 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7322 -3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 -3.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5923 -4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3933 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 2.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -1.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -2.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6944 -1.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 4.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 4.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 3.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -3.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 -4.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6694 -4.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0759 -3.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 4.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 4.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 -4.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9854 -4.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8684 0.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6655 0.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1790 2.6232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7832 1.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -1.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5259 1.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7289 1.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4717 1.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 2.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5329 0.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7893 3.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 73 1 0 0 0 0 2 34 1 0 0 0 0 2 74 1 0 0 0 0 3 35 1 0 0 0 0 3 75 1 0 0 0 0 4 36 1 0 0 0 0 4 76 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 26 1 0 0 0 0 10 28 2 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END $$$$ XEO00215 Zidovudine -OEChem-04222009562D 32 33 0 1 0 0 0 0 0999 V2000 5.8858 -1.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -2.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 3.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 0.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -2.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 1.8725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -2.8709 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7663 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5768 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0768 -0.6275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2678 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1646 -2.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 0.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -1.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -3.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -3.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 -3.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 2.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 2.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 11 5 1 6 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 10 6 1 1 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 6 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 8 1 9 -1 M END $$$$ XEO00216 Efavirenz -OEChem-04222009582D 30 32 0 1 0 0 0 0 0999 V2000 2.0000 0.4649 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -1.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 0.1230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.4890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -3.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.4890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5301 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -2.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -2.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -3.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -3.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -3.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 3.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 3.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 2.3219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 19 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 1 0 0 0 11 16 1 0 0 0 0 12 14 3 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$ XEO00217 Acetaminophen -OEChem-04222009262D 20 20 0 0 0 0 0 0 0999 V2000 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO00218 Caffeine -OEChem-04222009272D 24 25 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO00219 Prednisolone -OEChem-04222009332D 54 57 0 1 0 0 0 0 0999 V2000 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 48 1 0 0 0 0 13 2 1 1 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 1 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 6 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 M END $$$$ XEO00220 Chloramphenicol -OEChem-04222009332D 32 32 0 1 0 0 0 0 0999 V2000 4.2690 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 11 3 1 1 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 10 8 1 6 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 6 -1 9 1 M END $$$$ XEO00221 Trichlormethiazide -OEChem-04222009332D 28 29 0 1 0 0 0 0 0999 V2000 9.5304 0.5737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 2.0737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.0979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 -0.9263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.9504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -1.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -1.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -1.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -0.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 -0.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 1.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 0.5737 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0663 -0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 0.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 -0.7363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 -1.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2013 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 1.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -2.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$ XEO00222 Reserpine -OEChem-04222009332D 84 89 0 1 0 0 0 0 0999 V2000 10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2698 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9668 0.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 -0.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9460 1.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6486 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3746 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6937 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5282 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3724 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5602 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 1 28 1 0 0 0 0 20 2 1 1 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 8 43 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 6 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 6 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 1 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 1 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END $$$$ XEO00223 Rifampin -OEChem-04222010172D 15 15 0 0 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M END $$$$ XEO00224 Isoniazid -OEChem-04222009302D 17 17 0 0 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO00225 Quinidine -OEChem-04222009252D 48 51 0 1 0 0 0 0 0999 V2000 5.5320 0.3376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7389 2.3435 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 -3.1624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2389 1.4774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2641 0.3376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2300 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1726 1.5638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4585 2.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9585 3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.1624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1878 1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -3.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0650 2.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 0.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1211 -0.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 0.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2137 0.9452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7991 1.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9862 2.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 3.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4862 3.5225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6179 3.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 0.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 2.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 2.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -2.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -3.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 38 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END $$$$ XEO00226 Olanzapine -OEChem-04222010222D 42 45 0 0 0 0 0 0 0999 V2000 3.7230 -2.6610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 0.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.3063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -2.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -1.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -1.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3796 -2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 -1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 -2.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 0.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -0.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 0.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 2.3995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 2.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 3.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 3.7659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 2.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -0.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -3.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 -0.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 -3.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.6244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9534 -1.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5827 -2.9977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ XEO00227 Rifapentine -OEChem-04222010222D 127132 0 1 0 0 0 0 0999 V2000 9.0820 -2.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -1.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6459 -2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8985 -1.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3715 0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 -3.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6601 0.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2883 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 3.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7685 3.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 1.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 0.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 0.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 1.9272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 1.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9844 -0.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0031 -0.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2622 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -1.5588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1730 -0.4404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6232 -1.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2409 0.5573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1543 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4532 -1.9238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4108 1.1150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8492 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5395 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 0.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 -3.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1813 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1024 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9664 -0.2284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5920 -3.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9024 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7685 0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0085 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9644 -4.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1024 2.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9777 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6345 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9024 2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0085 2.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6345 2.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 3.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7685 2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9368 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5005 2.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 4.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 -1.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -1.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 0.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 -1.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 0.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -0.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -0.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 1.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 1.2654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5411 -0.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 -1.5144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -0.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -0.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 2.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 2.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 -2.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 -0.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5841 -0.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 0.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0640 -2.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 0.5284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -1.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 -1.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 -1.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7878 -1.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1076 -0.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2912 -0.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -2.4101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 1.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 0.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3933 -0.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6298 0.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 2.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 0.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 -2.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9436 2.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3913 -3.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1786 -3.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7928 -2.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 -4.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2373 -4.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5212 -3.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 4.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7871 -1.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5385 -0.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0865 0.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 1.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8105 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0374 3.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1905 3.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2694 0.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 4.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6034 3.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 4.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7881 4.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3054 4.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 1 1 1 0 0 0 1 40 1 0 0 0 0 25 2 1 6 0 0 0 2 98 1 0 0 0 0 31 3 1 6 0 0 0 3103 1 0 0 0 0 33 4 1 6 0 0 0 4 46 1 0 0 0 0 5 42 1 0 0 0 0 5 45 1 0 0 0 0 6 45 1 0 0 0 0 6 53 1 0 0 0 0 7 40 2 0 0 0 0 8 49 1 0 0 0 0 8122 1 0 0 0 0 9 52 2 0 0 0 0 10 55 1 0 0 0 0 10123 1 0 0 0 0 11 58 1 0 0 0 0 11127 1 0 0 0 0 12 61 2 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 41 2 0 0 0 0 16 51 1 0 0 0 0 16 61 1 0 0 0 0 16118 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 64 1 0 0 0 0 18 20 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 21 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 21 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 26 1 0 0 0 0 22 73 1 0 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0 0 0 0 0 0 0 0 0 0 3.5200 1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 1.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 2.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 4.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 3.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 2.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0572 3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8392 4.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4425 4.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 5.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 4.2765 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 10.2167 5.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -5.0962 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 2.0000 -2.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3236 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 20 1 0 0 0 0 1 66 1 0 0 0 0 2 26 1 0 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 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 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 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 3 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 3 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 $$$$ XEO00231 Troleandomycin -OEChem-04222009542D 124127 0 1 0 0 0 0 0999 V2000 3.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0981 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 2.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 1.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 21 1 0 0 0 0 20 2 1 1 0 0 0 29 2 1 1 0 0 0 24 3 1 1 0 0 0 38 3 1 6 0 0 0 4 29 1 0 0 0 0 4 37 1 0 0 0 0 5 23 2 0 0 0 0 27 6 1 6 0 0 0 6 50 1 0 0 0 0 7 35 1 0 0 0 0 7 39 1 0 0 0 0 32 8 1 6 0 0 0 8 52 1 0 0 0 0 9 38 1 0 0 0 0 9 45 1 0 0 0 0 10 39 2 0 0 0 0 43 11 1 1 0 0 0 11 54 1 0 0 0 0 44 12 1 6 0 0 0 12 56 1 0 0 0 0 13 50 2 0 0 0 0 14 52 2 0 0 0 0 15 56 2 0 0 0 0 33 16 1 1 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 6 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 6 0 0 0 22 64 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 6 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 31 1 0 0 0 0 27 70 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 1 0 0 0 28 71 1 0 0 0 0 29 32 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 35 1 0 0 0 0 31 41 1 1 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 33 36 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 46 1 6 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 47 1 1 0 0 0 37 85 1 0 0 0 0 38 42 1 0 0 0 0 38 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 43 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 44 1 0 0 0 0 43 95 1 0 0 0 0 44 45 1 0 0 0 0 44 96 1 0 0 0 0 45 51 1 1 0 0 0 45 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50 53 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 52 55 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 54118 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 56 57 1 0 0 0 0 57122 1 0 0 0 0 57123 1 0 0 0 0 57124 1 0 0 0 0 M END $$$$ XEO00232 Phenytoin -OEChem-04222009262D 31 33 0 0 0 0 0 0 0999 V2000 4.2451 2.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 0.1990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 1.8161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -2.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -0.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 2.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -2.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 2.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 -2.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO00233 Aminoglutethimide -OEChem-04222009262D 33 34 0 1 0 0 0 0 0999 V2000 5.2320 -0.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -2.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6340 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -0.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 -1.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 2.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 3.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 2.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ XEO00234 Bendroflumethiazide -OEChem-04222009272D 41 43 0 1 0 0 0 0 0999 V2000 6.5567 -1.6802 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -1.9695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 1.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 1.2490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -0.0306 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0567 -2.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -2.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -2.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -1.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -1.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 0.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -2.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -0.1802 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6907 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 0.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1548 1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1548 2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 2.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 3.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9597 -1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 0.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5008 -0.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8994 0.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 0.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 -3.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 3.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 3.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 3.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 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 15 1 0 0 0 0 11 30 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 26 2 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END $$$$ XEO00235 Budesonide -OEChem-04222009272D 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 3 0 0 0 0 0 0 0 0 0 6.4739 -0.3129 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6079 0.1871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0770 -0.4800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6079 1.1871 0.0000 C 0 0 3 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 3 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 3 0 0 0 0 0 0 0 0 0 4.7140 1.7217 0.0000 C 0 0 3 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 5.9728 -0.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -0.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 0.8771 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 7.4204 -1.9545 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 3 15 1 0 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 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 11 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 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 0 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 $$$$ XEO00236 Candesartan cilexetil -OEChem-04222009272D 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 $$$$ XEO00237 Ceftazidime -OEChem-04222009272D 59 62 0 1 0 0 0 0 0999 V2000 6.3301 1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 1.5090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 3.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5381 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 4.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1373 2.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2111 -3.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 -3.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 0.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5381 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3214 -0.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -0.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0971 0.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2044 1.5340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2044 2.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 0.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7662 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7316 -2.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8008 -2.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5054 -3.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1643 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 0.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 0.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 3.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5723 2.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 -3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3302 -2.6881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8933 -1.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9625 -1.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2023 -1.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6392 -2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5798 0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1929 -0.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0494 -4.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 33 1 0 0 0 0 2 37 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 36 1 0 0 0 0 8 59 1 0 0 0 0 9 36 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 11 42 1 0 0 0 0 12 22 1 0 0 0 0 12 26 2 0 0 0 0 12 27 1 0 0 0 0 13 25 2 3 0 0 0 14 28 1 0 0 0 0 14 37 2 0 0 0 0 15 37 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 17 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 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 33 2 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M CHG 2 4 -1 12 1 M END $$$$ XEO00238 Chloroquine -OEChem-04222009272D 48 49 0 1 0 0 0 0 0999 V2000 2.0000 -4.0068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.4827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2622 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 1.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 0.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 1.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -0.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 1.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -1.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 4.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5176 3.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 1.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 3.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 4.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1703 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ XEO00239 Chlorpheniramine -OEChem-04222009272D 38 39 0 1 0 0 0 0 0999 V2000 4.5981 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 15 2 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ XEO00240 Clindamycin -OEChem-04222009282D 60 61 0 1 0 0 0 0 0999 V2000 2.8940 -1.6302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -1.6302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -1.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -4.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -3.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.4576 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6261 -0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.4086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7601 0.8698 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5691 1.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -2.1302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6261 -1.6302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4921 -3.1302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8479 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -3.6302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7601 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.1302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2242 -2.1302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7601 -2.1302 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 4.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 4.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 2.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.9206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 3.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 -2.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -2.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 2.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 3.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -3.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -1.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -2.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 4.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 3.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -4.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -4.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 4.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 5.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 5.3046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6271 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -0.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 -0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 27 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 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 57 1 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END $$$$ XEO00241 Cyclosporine -OEChem-04222009282D 196196 0 1 0 0 0 0 0999 V2000 9.1236 -5.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7372 -4.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8725 -3.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6361 -0.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 -4.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4683 3.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 6.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -2.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1476 7.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 0.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4222 6.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3963 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3372 -1.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7590 1.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 -3.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 6.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 4.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 1.9227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -1.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5278 4.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0344 6.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5075 -3.7091 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.8372 -1.8770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5570 -3.9909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8791 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3678 -4.9728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6518 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -5.7285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5480 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1824 -2.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8066 0.9238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.6473 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6643 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8055 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 -3.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -6.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8690 -4.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2610 -5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6943 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9370 -4.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 -5.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7310 -5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2469 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0627 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2273 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -2.6328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3010 5.3088 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.5233 2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 6.4104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.5356 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7419 2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 2.8945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3851 -7.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7489 2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6828 6.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9575 7.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1079 3.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6368 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -3.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1422 5.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3729 8.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 3.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0525 6.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 5.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 7.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9628 5.8494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.9739 4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 -8.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7889 7.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -4.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3684 8.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8041 5.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4210 6.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0573 -9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0884 -3.9258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4431 -1.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9286 -4.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2655 -4.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9537 -4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1411 -2.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8685 -1.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2450 1.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2876 -3.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5660 0.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6737 1.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 -7.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5818 -6.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7807 -5.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4827 -4.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9572 -4.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7736 -5.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8777 -5.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7483 -5.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2454 1.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4154 -4.4274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2722 -4.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4585 -3.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8483 -4.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 -5.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -6.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9325 -5.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 -5.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1725 -5.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9893 -1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8108 -1.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5044 -0.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4987 -3.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3203 -4.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6267 -3.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7324 -2.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5870 -1.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7223 -1.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -3.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 -3.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 -6.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 5.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5562 6.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 2.5974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2004 0.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0572 0.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8708 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3612 2.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7714 2.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1226 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -7.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8371 1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3625 2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6606 2.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 6.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5156 7.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5689 7.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2397 4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 3.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 2.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -2.8572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -3.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 8.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 2.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 5.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 0.1275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 0.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9964 5.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 6.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 5.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 5.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 6.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 7.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 7.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7461 6.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2839 3.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5108 4.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6639 4.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3210 -8.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3837 7.3553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 7.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 7.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 -4.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -4.9109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1092 -4.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2091 6.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2979 9.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 9.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2878 8.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4273 7.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9855 8.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3094 9.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 4.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 4.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 2.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 1.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 2.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 2.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 1.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -0.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -1.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -1.9904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9721 6.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7051 7.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8700 7.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -8.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 -9.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 -9.5361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1127 1 0 0 0 0 2 31 2 0 0 0 0 3 32 2 0 0 0 0 4 35 2 0 0 0 0 5 37 2 0 0 0 0 6 50 2 0 0 0 0 7 62 2 0 0 0 0 8 64 2 0 0 0 0 9 66 2 0 0 0 0 10 67 2 0 0 0 0 11 71 2 0 0 0 0 12 79 2 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 42 1 0 0 0 0 14 26 1 0 0 0 0 14 31 1 0 0 0 0 14 43 1 0 0 0 0 15 25 1 0 0 0 0 15 35 1 0 0 0 0 15 45 1 0 0 0 0 16 33 1 0 0 0 0 16 50 1 0 0 0 0 16 56 1 0 0 0 0 17 37 1 0 0 0 0 17 48 1 0 0 0 0 17125 1 0 0 0 0 18 51 1 0 0 0 0 18 62 1 0 0 0 0 18 75 1 0 0 0 0 19 49 1 0 0 0 0 19 66 1 0 0 0 0 19151 1 0 0 0 0 20 54 1 0 0 0 0 20 71 1 0 0 0 0 20 82 1 0 0 0 0 21 64 1 0 0 0 0 21 68 1 0 0 0 0 21 83 1 0 0 0 0 22 59 1 0 0 0 0 22 79 1 0 0 0 0 22154 1 0 0 0 0 23 67 1 0 0 0 0 23 72 1 0 0 0 0 23172 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 24 86 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 25 87 1 0 0 0 0 26 28 1 0 0 0 0 26 37 1 0 0 0 0 26 88 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 89 1 0 0 0 0 28 30 1 0 0 0 0 28 90 1 0 0 0 0 29 34 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 30 38 1 0 0 0 0 30 44 1 0 0 0 0 30 93 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 94 1 0 0 0 0 34 46 1 0 0 0 0 34 47 1 0 0 0 0 34 95 1 0 0 0 0 36 41 1 0 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 38 55 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 39100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 40105 1 0 0 0 0 41 52 1 0 0 0 0 41 53 1 0 0 0 0 41106 1 0 0 0 0 42107 1 0 0 0 0 42108 1 0 0 0 0 42109 1 0 0 0 0 43113 1 0 0 0 0 43114 1 0 0 0 0 43115 1 0 0 0 0 44110 1 0 0 0 0 44111 1 0 0 0 0 44112 1 0 0 0 0 45116 1 0 0 0 0 45117 1 0 0 0 0 45118 1 0 0 0 0 46119 1 0 0 0 0 46120 1 0 0 0 0 46121 1 0 0 0 0 47122 1 0 0 0 0 47123 1 0 0 0 0 47124 1 0 0 0 0 48 61 1 0 0 0 0 48 64 1 0 0 0 0 48126 1 0 0 0 0 49 57 1 0 0 0 0 49 62 1 0 0 0 0 49128 1 0 0 0 0 50 59 1 0 0 0 0 51 58 1 0 0 0 0 51 67 1 0 0 0 0 51129 1 0 0 0 0 52131 1 0 0 0 0 52132 1 0 0 0 0 52133 1 0 0 0 0 53134 1 0 0 0 0 53135 1 0 0 0 0 53136 1 0 0 0 0 54 60 1 0 0 0 0 54 66 1 0 0 0 0 54130 1 0 0 0 0 55 74 2 3 0 0 0 55137 1 0 0 0 0 56138 1 0 0 0 0 56139 1 0 0 0 0 56140 1 0 0 0 0 57 69 1 0 0 0 0 57 70 1 0 0 0 0 57141 1 0 0 0 0 58 63 1 0 0 0 0 58142 1 0 0 0 0 58143 1 0 0 0 0 59 73 1 0 0 0 0 59144 1 0 0 0 0 60 65 1 0 0 0 0 60145 1 0 0 0 0 60146 1 0 0 0 0 61 76 1 0 0 0 0 61147 1 0 0 0 0 61148 1 0 0 0 0 63 77 1 0 0 0 0 63 78 1 0 0 0 0 63149 1 0 0 0 0 65 80 1 0 0 0 0 65 81 1 0 0 0 0 65150 1 0 0 0 0 68 71 1 0 0 0 0 68152 1 0 0 0 0 68153 1 0 0 0 0 69155 1 0 0 0 0 69156 1 0 0 0 0 69157 1 0 0 0 0 70158 1 0 0 0 0 70159 1 0 0 0 0 70160 1 0 0 0 0 72 79 1 0 0 0 0 72 84 1 0 0 0 0 72161 1 0 0 0 0 73162 1 0 0 0 0 73163 1 0 0 0 0 73164 1 0 0 0 0 74 85 1 0 0 0 0 74165 1 0 0 0 0 75166 1 0 0 0 0 75167 1 0 0 0 0 75168 1 0 0 0 0 76169 1 0 0 0 0 76170 1 0 0 0 0 76171 1 0 0 0 0 77173 1 0 0 0 0 77174 1 0 0 0 0 77175 1 0 0 0 0 78176 1 0 0 0 0 78177 1 0 0 0 0 78178 1 0 0 0 0 80179 1 0 0 0 0 80180 1 0 0 0 0 80181 1 0 0 0 0 81182 1 0 0 0 0 81183 1 0 0 0 0 81184 1 0 0 0 0 82185 1 0 0 0 0 82186 1 0 0 0 0 82187 1 0 0 0 0 83188 1 0 0 0 0 83189 1 0 0 0 0 83190 1 0 0 0 0 84191 1 0 0 0 0 84192 1 0 0 0 0 84193 1 0 0 0 0 85194 1 0 0 0 0 85195 1 0 0 0 0 85196 1 0 0 0 0 M END $$$$ XEO00242 Diethylcarbamazine -OEChem-04222009282D 35 35 0 0 0 0 0 0 0999 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 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 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 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.6077 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 5.6762 -0.0826 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 3.5200 2.0826 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 6.0747 1.3923 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 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END $$$$ XEO00243 Pimecrolimus -OEChem-04222010092D 124127 0 1 0 0 0 0 0999 V2000 2.0000 -2.7637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7862 -0.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5339 -1.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 -3.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 -0.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 2.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2622 1.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -3.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 1.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2950 1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 2.0316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7862 -1.9684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7940 0.0497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6717 -1.4707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6756 -0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 -0.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9202 -2.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0541 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -0.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4308 0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -1.0430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1881 2.5316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5447 -2.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -2.6128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1881 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.1901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1881 3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 1.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7971 1.6047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0541 4.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 3.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.8976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3221 2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4037 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -0.9684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5383 2.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 -1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 -4.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 -2.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 -2.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 0.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6658 -2.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2861 -0.5633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8869 0.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 -2.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 -1.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8421 -2.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 -0.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9088 0.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8257 1.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 1.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -0.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 2.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -2.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -0.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -2.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7896 0.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 0.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9760 4.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 3.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1322 1.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5307 2.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 1.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 2.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 4.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6556 4.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5307 3.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1322 4.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -2.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 -1.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2302 -0.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 1.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7096 -2.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9430 -1.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0979 -0.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -0.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7441 -3.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 -4.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 -4.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -1.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 2.7311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 3.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7924 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 0.2085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7021 -1.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -2.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 -1.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 -2.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -4.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 -4.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 -3.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -3.0798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 1 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 16 3 1 6 0 0 0 3 45 1 0 0 0 0 19 4 1 1 0 0 0 4 46 1 0 0 0 0 18 5 1 6 0 0 0 5 81 1 0 0 0 0 6 35 1 0 0 0 0 6 43 1 0 0 0 0 7 23 2 0 0 0 0 28 8 1 1 0 0 0 8 55 1 0 0 0 0 9 30 2 0 0 0 0 42 10 1 6 0 0 0 10118 1 0 0 0 0 11 43 2 0 0 0 0 12 52 2 0 0 0 0 13 25 1 0 0 0 0 13 30 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 57 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 29 1 0 0 0 0 21 39 1 6 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 1 0 0 0 24 69 1 0 0 0 0 25 33 1 0 0 0 0 25 43 1 0 0 0 0 25 70 1 1 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 31 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 32 1 0 0 0 0 28 75 1 0 0 0 0 29 44 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 33 37 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 38 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 6 0 0 0 35 86 1 0 0 0 0 36 42 1 0 0 0 0 36 49 1 1 0 0 0 36 87 1 0 0 0 0 37 38 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 41 2 3 0 0 0 40 95 1 0 0 0 0 41 51 1 0 0 0 0 42 47 1 0 0 0 0 42 96 1 0 0 0 0 44 50 2 3 0 0 0 44 53 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 47 52 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48 50 1 0 0 0 0 48 52 1 0 0 0 0 48 54 1 1 0 0 0 48105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 50109 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 53113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 54 56 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 56124 1 0 0 0 0 M END $$$$ XEO00244 Ivermectin -OEChem-04222010102D 136142 0 1 0 0 0 0 0999 V2000 10.0964 3.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 2.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2443 0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 -3.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5889 -2.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6841 -4.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2762 -0.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2714 -1.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4790 2.5496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7050 4.2668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6965 4.1363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4704 2.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8616 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0792 3.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2529 0.8324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8789 1.8867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2614 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3225 5.1906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8896 -1.9654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4984 -1.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2734 -2.9337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3052 4.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9313 5.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3050 -3.0777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8982 -1.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1157 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5331 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9391 -2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 -2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5721 2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9226 5.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 0.5802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9310 -2.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 -0.3437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5916 -0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -0.1858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6438 -1.7179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3018 -0.7782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9446 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 -1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 -1.8916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1895 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.9840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4550 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -2.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8623 4.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4592 4.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2840 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0203 2.1328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 1.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3845 1.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4980 2.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6021 3.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 -0.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 0.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2885 0.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0853 5.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0158 -0.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4264 -3.7698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7971 4.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6827 5.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8134 5.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 3.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 3.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1177 6.5753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3813 6.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9247 -3.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4120 5.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 5.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2501 4.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9048 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 -2.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3052 -3.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 2.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8417 5.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5373 5.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0035 6.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9220 -3.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9539 -0.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8525 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5460 -2.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0096 -1.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3048 -4.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -0.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5107 0.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 -0.2935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -1.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 0.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 0.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 -1.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 -2.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 2.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 1.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 0.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 0.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6929 0.2764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -0.5337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -4.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -3.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 -2.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -3.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0656 -2.9841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -3.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 0.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -6.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -6.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -5.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 25 5 1 6 0 0 0 5 96 1 0 0 0 0 31 6 1 1 0 0 0 6102 1 0 0 0 0 7 34 2 0 0 0 0 42 8 1 1 0 0 0 46 8 1 6 0 0 0 9 46 1 0 0 0 0 9 51 1 0 0 0 0 47 10 1 6 0 0 0 54 10 1 1 0 0 0 48 11 1 1 0 0 0 11 61 1 0 0 0 0 12 54 1 0 0 0 0 12 59 1 0 0 0 0 56 13 1 6 0 0 0 13 62 1 0 0 0 0 57 14 1 1 0 0 0 14133 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 63 1 1 0 0 0 17 20 1 0 0 0 0 17 28 1 1 0 0 0 17 64 1 0 0 0 0 18 20 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 21 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 23 1 0 0 0 0 21 71 1 6 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 72 1 6 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 30 1 0 0 0 0 24 33 1 1 0 0 0 24 75 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 76 1 1 0 0 0 27 31 1 0 0 0 0 27 77 1 6 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 38 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 39 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 36 1 0 0 0 0 31 85 1 0 0 0 0 32 37 1 0 0 0 0 32 40 2 3 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 35 36 2 0 0 0 0 35 89 1 0 0 0 0 36 43 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 41 2 3 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 45 1 0 0 0 0 40 97 1 0 0 0 0 41 42 1 0 0 0 0 41 52 1 0 0 0 0 42 44 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44 50 1 0 0 0 0 44 53 1 6 0 0 0 44103 1 0 0 0 0 45 50 2 3 0 0 0 45104 1 0 0 0 0 46 49 1 0 0 0 0 46105 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 47106 1 0 0 0 0 48 49 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 51 58 1 1 0 0 0 51111 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 52114 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 55 1 0 0 0 0 54118 1 0 0 0 0 55 56 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 56 57 1 0 0 0 0 56121 1 0 0 0 0 57 59 1 0 0 0 0 57122 1 0 0 0 0 58123 1 0 0 0 0 58124 1 0 0 0 0 58125 1 0 0 0 0 59 60 1 6 0 0 0 59126 1 0 0 0 0 60127 1 0 0 0 0 60128 1 0 0 0 0 60129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 M END $$$$ XEO00245 Felodipine -OEChem-04222009292D 44 45 0 1 0 0 0 0 0999 V2000 8.1810 1.4836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 0.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END $$$$ XEO00246 Amoxicillin -OEChem-04222009562D 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 $$$$ XEO00247 Glyburide -OEChem-04222009292D 61 63 0 0 0 0 0 0 0999 V2000 6.3301 -6.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 4.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 5.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 7.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 7.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 6.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 6 26 2 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 45 1 0 0 0 0 9 17 1 0 0 0 0 9 46 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END $$$$ XEO00248 Ibuprofen -OEChem-04222009292D 33 33 0 1 0 0 0 0 0999 V2000 4.5981 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END $$$$ XEO00249 Irbesartan -OEChem-04222009302D 60 64 0 0 0 0 0 0 0999 V2000 3.2220 -2.8664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -2.5574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -1.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 2.6954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 4.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 2.9033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 3.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -3.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -3.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -2.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -0.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6521 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 1.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 3.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 2.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 4.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 3.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -3.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -3.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -5.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 -4.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -4.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -5.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 -0.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 -0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -0.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -1.2433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 -1.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 -1.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 0.5032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 0.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 0.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5818 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 0.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 1.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 2.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 5.0810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 3.9398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 5.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 31 2 0 0 0 0 5 7 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 32 59 1 0 0 0 0 M END $$$$ XEO00250 Itraconazole -OEChem-04222009302D 87 93 0 1 0 0 0 0 0999 V2000 3.4403 -2.1397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -5.1397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -1.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 2.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 2.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1509 4.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7689 4.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4599 5.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.1397 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4814 -0.1887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6724 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 3.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -1.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 3.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 1.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 2.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5056 4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3345 0.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1998 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9919 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4567 4.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7200 3.8796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1724 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9599 3.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4631 4.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4599 5.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9279 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4142 4.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -0.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 0.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6991 1.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 3.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0328 3.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7584 1.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0921 4.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3125 4.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -0.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 0.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -2.3297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 0.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8793 3.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9120 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0449 4.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2056 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 2.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4527 2.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5856 5.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -3.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2592 3.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7542 5.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9746 4.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0955 5.6413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3215 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0568 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5344 3.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2226 3.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0038 4.0482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6058 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 44 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 41 1 0 0 0 0 10 36 1 0 0 0 0 10 44 1 0 0 0 0 10 47 1 0 0 0 0 11 46 2 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 44 1 0 0 0 0 13 41 2 0 0 0 0 13 46 1 0 0 0 0 14 47 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 40 2 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 43 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 77 1 0 0 0 0 45 49 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 M END $$$$ XEO00251 Ketoconazole -OEChem-04222009302D 64 68 0 1 0 0 0 0 0999 V2000 3.4403 -1.6897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -4.6897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 1.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0409 3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 3.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.3296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.6897 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4814 0.2613 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6724 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 3.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 4.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4935 2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 3.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3345 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5056 4.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 0.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5662 4.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0328 3.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6991 1.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4788 1.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0921 4.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3125 4.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2250 1.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7584 2.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -1.8797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7463 1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8793 3.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2056 0.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 3.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -3.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -3.4997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1121 4.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6345 5.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8992 4.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 29 2 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END $$$$ XEO00252 Sitagliptin phosphate -OEChem-04222010102D 43 45 0 1 0 0 0 0 0999 V2000 12.8677 1.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2278 3.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.9666 2.4630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -0.4076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 0.3971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 1.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9171 2.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 0.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.8721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 26 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 18 11 1 6 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 M END $$$$ XEO00253 Tretinoin -OEChem-04222010062D 50 50 0 0 0 0 0 0 0999 V2000 8.1962 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO00254 Tacrolimus -OEChem-04222010062D 126129 0 1 0 0 0 0 0999 V2000 7.6897 -2.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -4.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -3.7595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 -0.6097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 4.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2124 -3.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9670 3.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9671 -2.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2608 2.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1216 -1.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -1.1097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 -2.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5675 -3.5091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8120 -3.5091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6897 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5558 -2.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9577 -2.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0916 -2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -1.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9168 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 2.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4218 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2349 3.7171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1009 3.2171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1009 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1216 -0.6097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2256 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3895 0.3903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1216 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 -0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 1.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 0.8903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9876 0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 -0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 1.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2556 -1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 -5.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.3727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2102 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1009 5.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 2.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 -1.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1770 -3.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -3.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2906 -4.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 -4.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -3.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 -2.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -3.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -0.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 -4.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -5.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4977 -4.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 1.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 3.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 3.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8364 1.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6334 1.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 4.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 2.9071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3130 1.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7115 2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 -0.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 0.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9095 0.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5110 0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 -1.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4642 -0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 2.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3861 1.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5891 1.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4642 0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0657 0.9729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -1.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -0.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0910 1.6406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -5.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -5.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -4.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 2.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 3.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 -2.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -3.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 -4.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -0.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -0.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8116 -0.4818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 -0.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 0.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5039 3.4071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 0.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -0.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 0.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 0.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4109 4.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 5.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7909 5.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 3.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 2.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 2.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 1.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 16 2 1 6 0 0 0 2 45 1 0 0 0 0 19 3 1 1 0 0 0 3 46 1 0 0 0 0 18 4 1 6 0 0 0 4 85 1 0 0 0 0 5 33 1 0 0 0 0 5 43 1 0 0 0 0 27 6 1 1 0 0 0 6 55 1 0 0 0 0 7 24 2 0 0 0 0 28 8 1 6 0 0 0 8114 1 0 0 0 0 9 32 2 0 0 0 0 42 10 1 6 0 0 0 10123 1 0 0 0 0 11 43 2 0 0 0 0 12 52 2 0 0 0 0 13 30 1 0 0 0 0 13 32 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 58 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 6 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 31 1 0 0 0 0 21 41 1 6 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 1 0 0 0 23 70 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 29 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 28 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 34 1 0 0 0 0 30 43 1 0 0 0 0 30 79 1 1 0 0 0 31 44 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 33 37 1 0 0 0 0 33 40 1 1 0 0 0 33 82 1 0 0 0 0 34 38 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 39 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 40 2 0 0 0 0 36 88 1 0 0 0 0 37 42 1 0 0 0 0 37 48 1 6 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 50 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 42 47 1 0 0 0 0 42 97 1 0 0 0 0 44 51 2 0 0 0 0 44 53 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 47 52 1 0 0 0 0 47101 1 0 0 0 0 47102 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 54 1 1 0 0 0 49109 1 0 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 50112 1 0 0 0 0 51113 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 56 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55120 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56 57 2 0 0 0 0 56124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 M END $$$$ XEO00255 Rosuvastatin calcium -OEChem-04222010062D 61 62 0 1 0 0 0 0 0999 V2000 7.1962 -4.6270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1270 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.8730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 -2.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 -3.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 -2.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2331 -1.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 -0.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 2.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 3.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -5.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 16 3 1 1 0 0 0 3 49 1 0 0 0 0 17 4 1 1 0 0 0 4 50 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 29 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 24 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 M END $$$$ XEO00256 Paclitaxel -OEChem-04222009312D 113119 0 1 0 0 0 0 0999 V2000 5.1483 -5.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -4.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 -2.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -1.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -0.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 -5.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 -4.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 1.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 1.8770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 2.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 5.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -3.0663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3274 -4.0968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2517 -2.6836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5059 -4.7372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0994 -2.6836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4821 -1.7597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4156 -3.3049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5436 -4.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -4.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 -1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -0.8358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8804 -0.0549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9172 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9435 -5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -3.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 2.3253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0963 1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9972 -2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4455 -4.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7770 3.2912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9631 -2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 -3.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6702 -2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 3.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 4.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1571 4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9324 5.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 4.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8983 5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 5.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 4.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 5.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 4.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 5.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 -3.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -5.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 -3.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -3.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -4.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -4.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -5.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -4.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5297 -1.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 -0.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -1.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -2.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -2.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -0.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -0.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 0.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 0.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 0.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 -1.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -0.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 0.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 1.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 1.0527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 -5.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -6.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 -6.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 2.7637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 1.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5588 -1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2850 -4.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 3.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1236 -1.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8498 -4.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1622 1.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2691 -2.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 3.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6105 3.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 5.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7560 4.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7719 6.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3367 5.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 6.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 3.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 6.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 3.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 5.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 20 1 0 0 0 0 3 37 1 0 0 0 0 4 21 1 0 0 0 0 4 84 1 0 0 0 0 5 22 1 0 0 0 0 5 85 1 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 26 2 0 0 0 0 8 31 1 0 0 0 0 8 40 1 0 0 0 0 9 36 2 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 12 40 2 0 0 0 0 13 42 1 0 0 0 0 13101 1 0 0 0 0 14 53 2 0 0 0 0 15 46 1 0 0 0 0 15 53 1 0 0 0 0 15103 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 63 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 64 1 0 0 0 0 20 21 1 0 0 0 0 20 65 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 32 35 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 38 1 0 0 0 0 37 41 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 39 43 1 0 0 0 0 40 42 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 47 1 0 0 0 0 44 96 1 0 0 0 0 45 48 2 0 0 0 0 45 97 1 0 0 0 0 46 50 1 0 0 0 0 46 98 1 0 0 0 0 47 49 2 0 0 0 0 47 99 1 0 0 0 0 48 49 1 0 0 0 0 48100 1 0 0 0 0 49102 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 51 54 1 0 0 0 0 51104 1 0 0 0 0 52 55 2 0 0 0 0 52105 1 0 0 0 0 53 56 1 0 0 0 0 54 57 2 0 0 0 0 54106 1 0 0 0 0 55 57 1 0 0 0 0 55107 1 0 0 0 0 56 58 2 0 0 0 0 56 59 1 0 0 0 0 57108 1 0 0 0 0 58 60 1 0 0 0 0 58109 1 0 0 0 0 59 61 2 0 0 0 0 59110 1 0 0 0 0 60 62 2 0 0 0 0 60111 1 0 0 0 0 61 62 1 0 0 0 0 61112 1 0 0 0 0 62113 1 0 0 0 0 M END $$$$ XEO00257 Penicillamine -OEChem-04222009312D 20 19 0 1 0 0 0 0 0999 V2000 2.5369 -0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9030 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -0.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END $$$$ XEO00258 Primaquine -OEChem-04222009322D 40 41 0 1 0 0 0 0 0999 V2000 3.4030 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 3.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 2.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 3.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 2.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END $$$$ XEO00259 Scopolamine -OEChem-04222009322D 43 46 0 1 0 0 0 0 0999 V2000 2.0000 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3728 -0.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 -1.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 1.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -1.0996 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6433 -0.1599 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3580 -0.5075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6168 0.4584 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6297 -1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 -0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -0.4834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3046 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7188 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4941 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4259 0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2012 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1671 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 0.9926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -1.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -1.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 0.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8217 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 2.6170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 2.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6074 -0.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 -1.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8793 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8952 1.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4310 -2.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0248 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 2.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6055 2.0763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 16 1 0 0 0 0 4 40 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 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 15 16 1 0 0 0 0 15 17 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 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ XEO00260 Dinoprostone -OEChem-04222010102D 57 57 0 1 0 0 0 0 0999 V2000 10.3299 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -1.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7608 -2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3788 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0698 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.6739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3018 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 -2.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 1.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 2.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 2.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 2.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 4.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 3.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 4.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 15 3 1 1 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 1 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 6 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END $$$$ XEO00261 Calcipotriene -OEChem-04222010122D 70 73 0 1 0 0 0 0 0999 V2000 9.6565 2.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 1.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.0364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.6546 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0436 5.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 5.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.4636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -4.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -0.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 2.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 2.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6802 4.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 3.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 3.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5315 4.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3356 5.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1804 6.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4734 5.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2632 3.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 60 1 0 0 0 0 27 2 1 6 0 0 0 2 69 1 0 0 0 0 28 3 1 1 0 0 0 3 70 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 6 0 0 0 10 16 1 0 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 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 2 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 51 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 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 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 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END $$$$ XEO00262 Lovastatin -OEChem-04222009572D 65 67 0 1 0 0 0 0 0999 V2000 3.7320 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -2.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -3.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4920 1.5202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.5548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 2.0340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -2.4796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1777 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 2.4741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -0.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 0.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.2186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 2.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -1.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 -3.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -3.5895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 22 3 1 6 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 6 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 6 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 19 15 1 1 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 25 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END $$$$ XEO00263 Trimethoprim -OEChem-04222009332D 39 40 0 0 0 0 0 0 0999 V2000 4.2690 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 17 26 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ XEO00264 Hydrocortisone -OEChem-04222009332D 56 59 0 1 0 0 0 0 0999 V2000 8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 49 1 0 0 0 0 13 2 1 1 0 0 0 2 52 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 1 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 6 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 1 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ XEO00265 Epinephrine -OEChem-04222009332D 42 41 0 1 0 0 0 0 0999 V2000 1.8360 9.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 6.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 5.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 10.9300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 9.4300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7020 8.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 9.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 7.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 7.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 6.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 6.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 6.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1350 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4340 11.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 9.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 10.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 8.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 8.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 11.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 10.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 10.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 11.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 11.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 37 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 19 4 1 1 0 0 0 4 39 1 0 0 0 0 20 5 1 1 0 0 0 5 40 1 0 0 0 0 6 22 1 0 0 0 0 6 41 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END $$$$ XEO00266 Spironolactone -OEChem-04222009332D 61 65 0 1 0 0 0 0 0999 V2000 3.7319 -0.3759 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -2.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5366 -3.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 4.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 1.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 -1.8728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5021 -1.3728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5021 -0.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1589 -2.8446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3682 0.1272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2342 -1.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -2.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 1.1687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2342 -0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3530 -2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -3.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3361 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8145 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 -3.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 2.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -0.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 0.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 -1.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -2.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 -0.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -3.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -3.5542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -2.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 -2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -3.6298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 1.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 1.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5362 1.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 1.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 0.1275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 0.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 1.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 -4.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 -4.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9620 2.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 3.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 3.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -0.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 1 28 1 0 0 0 0 9 2 1 1 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 6 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 1 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 6 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 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 1 0 0 0 14 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 20 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 28 29 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 M END $$$$ XEO00267 Ethinyl estradiol -OEChem-04222009342D 46 49 0 1 0 0 0 0 0999 V2000 8.5677 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.5260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 41 1 0 0 0 0 2 21 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 6 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 1 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 6 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 22 3 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ XEO00268 Gadodiamide -OEChem-04222009582D 59 56 0 1 0 0 0 0 0999 V2000 1.4030 3.0000 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5991 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0010 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4651 2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4030 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0000 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 0.5369 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 5.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6192 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2392 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 30 1 0 0 0 0 14 50 1 0 0 0 0 15 27 1 0 0 0 0 15 31 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 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 20 25 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M CHG 4 1 3 2 -1 6 -1 7 -1 M END $$$$ XEO00269 Duloxetine hydrochloride -OEChem-04222009582D 42 43 0 1 0 0 0 0 0999 V2000 3.5344 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 3.9753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 6.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 7.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 9.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 8.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 6.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 4.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 6.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 9.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 2.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 2.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 5.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 5 3 1 6 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ XEO00270 Auranofin -OEChem-04222010142D 67 65 0 1 0 0 0 0 0999 V2000 7.1962 1.6764 0.0000 Au 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.6764 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 2.1764 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4689 3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.3236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 0.1764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.8236 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.1764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4634 3.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4634 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5269 3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 1.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5122 3.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 3.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6583 2.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0134 2.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 3.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9905 2.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5282 2.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0800 3.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3986 3.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8970 0.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 0.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0298 1.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1334 3.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 4.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 3.9525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 19 1 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 31 1 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 31 2 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 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 24 55 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 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 32 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M CHG 3 1 1 2 -1 3 1 M END $$$$ XEO00271 Telmisartan -OEChem-04222009592D 69 74 0 0 0 0 0 0 0999 V2000 13.8689 -0.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2225 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 -0.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 -1.6732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 -0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 1.1203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9298 0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2028 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -1.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9083 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7028 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5762 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7028 -1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8653 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5547 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1975 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8439 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5117 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1545 2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4902 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1330 2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8009 2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2010 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 1.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3160 0.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7854 -0.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 -0.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 0.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -1.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1202 -1.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8104 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -2.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -3.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4269 -2.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3836 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8049 2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7028 -2.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3228 -1.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7028 -1.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -1.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 -1.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9687 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3901 2.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7405 3.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9043 0.7121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3256 3.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4075 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4756 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 69 1 0 0 0 0 2 39 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 45 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END $$$$ XEO00272 Rifaximin -OEChem-04222010002D 108113 0 1 0 0 0 0 0999 V2000 3.8932 -0.6023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 3.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 2.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 1.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 2.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 -1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2982 -1.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9827 -1.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7388 1.3796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 2.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8488 -0.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -1.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5966 -2.5259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2600 0.1717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8470 -3.2478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5381 1.4221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0975 -2.5259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3170 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 2.1974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3479 -3.2478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7131 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 2.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2139 -3.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 2.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5983 -2.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 2.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3285 2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8488 -3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 3.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2982 1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 -2.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 -0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2982 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6240 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 2.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6240 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6291 1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8488 -1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9008 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7911 2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1552 2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4901 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3789 3.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 -1.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -2.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 0.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -3.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 0.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 -2.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -0.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -0.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -0.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 2.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -3.5578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -4.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -4.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 1.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 2.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -3.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5239 -3.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7509 -4.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 -4.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 1.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5004 -2.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5983 -1.9059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 3.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8488 -3.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 3.6194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 4.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 4.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6527 -1.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -2.7915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 3.3737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7359 2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1610 -3.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 -1.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -0.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3857 -0.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8812 0.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6487 3.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 -1.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7718 1.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6782 -1.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1801 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0270 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8773 4.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7433 4.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8805 3.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 1 29 1 0 0 0 0 16 2 1 1 0 0 0 2 75 1 0 0 0 0 20 3 1 1 0 0 0 3 80 1 0 0 0 0 22 4 1 1 0 0 0 4 37 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 30 1 0 0 0 0 6 35 1 0 0 0 0 7 29 2 0 0 0 0 8 36 2 0 0 0 0 9 44 1 0 0 0 0 9100 1 0 0 0 0 10 46 1 0 0 0 0 10102 1 0 0 0 0 11 52 2 0 0 0 0 12 41 1 0 0 0 0 12 48 1 0 0 0 0 12 51 1 0 0 0 0 13 39 1 0 0 0 0 13 48 2 0 0 0 0 14 45 1 0 0 0 0 14 52 1 0 0 0 0 14 97 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 1 0 0 0 15 58 1 0 0 0 0 16 18 1 0 0 0 0 16 59 1 0 0 0 0 17 19 1 0 0 0 0 17 60 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 1 0 0 0 18 61 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 6 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 27 1 0 0 0 0 22 67 1 0 0 0 0 23 26 1 6 0 0 0 23 28 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 31 2 3 0 0 0 27 79 1 0 0 0 0 28 34 2 3 0 0 0 28 81 1 0 0 0 0 29 40 1 0 0 0 0 30 36 1 0 0 0 0 30 43 1 1 0 0 0 31 82 1 0 0 0 0 32 33 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 47 1 0 0 0 0 34 83 1 0 0 0 0 35 42 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 44 1 0 0 0 0 38 46 1 0 0 0 0 39 41 2 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 45 1 0 0 0 0 42 44 2 0 0 0 0 42 49 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 45 46 2 0 0 0 0 47 50 2 3 0 0 0 47 93 1 0 0 0 0 48 53 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 49 96 1 0 0 0 0 50 52 1 0 0 0 0 50 56 1 0 0 0 0 51 55 2 0 0 0 0 51 98 1 0 0 0 0 53 54 2 0 0 0 0 53 99 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 0 0 0 0 55101 1 0 0 0 0 56103 1 0 0 0 0 56104 1 0 0 0 0 56105 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 57108 1 0 0 0 0 M END $$$$ XEO00273 Histamine -OEChem-04222009252D 17 17 0 0 0 0 0 0 0999 V2000 5.9150 -0.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -0.7281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 1.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO00274 Nilotinib hydrochloride -OEChem-04222010182D 63 66 0 0 0 0 0 0 0999 V2000 10.3312 5.9847 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 5.7540 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 7.4860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 11.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 10.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 10.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 11.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 11.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 10.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 10.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 11.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 12.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1843 12.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 5.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 63 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 23 2 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 8 50 1 0 0 0 0 9 28 2 0 0 0 0 9 29 1 0 0 0 0 10 32 1 0 0 0 0 10 33 2 0 0 0 0 11 32 2 0 0 0 0 11 36 1 0 0 0 0 12 38 1 0 0 0 0 12 40 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 22 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 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 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 39 2 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 39 40 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 M END $$$$ XEO00275 Abiraterone acetate -OEChem-04222010162D 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 $$$$ XEO00276 Amiloride hydrochloride -OEChem-04222009542D 25 24 0 0 0 0 0 0 0999 V2000 5.7331 2.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 7.4300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 M END $$$$ XEO00277 Amiodarone hydrochloride -OEChem-04222010052D 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 $$$$ XEO00278 Beclomethasone dipropionate -OEChem-04222009552D 73 76 0 1 0 0 0 0 0999 V2000 5.0182 -0.1371 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8879 -0.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.9032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.9032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.4016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.4032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.0968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 7.3931 1.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 3.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 3.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 2.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7385 2.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 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 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END $$$$ XEO00279 Cerivastatin sodium -OEChem-04222010192D 67 67 0 1 0 0 0 0 0999 V2000 2.0000 -0.3840 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.6603 3.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8840 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7943 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1043 -4.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 -2.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2941 -3.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 -3.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 -1.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -0.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 19 4 1 6 0 0 0 4 63 1 0 0 0 0 26 5 1 6 0 0 0 5 64 1 0 0 0 0 6 33 1 0 0 0 0 7 33 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 27 2 0 0 0 0 17 28 1 0 0 0 0 18 25 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M CHG 2 1 1 6 -1 M END $$$$ XEO00280 Chlorpromazine hydrochloride -OEChem-04222009342D 42 43 0 0 0 0 0 0 0999 V2000 6.7319 2.6788 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 9.3108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 0.6546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 2.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 5.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 6.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 3.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 4.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 4.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 3.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 5.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 5.7372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 7.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 6.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 5.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 4.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 4.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 9.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 42 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ XEO00281 Choline C-11 -OEChem-04222010072D 21 20 0 0 0 0 0 0 0999 V2000 6.0010 0.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0855 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4145 0.0000 C -1 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -0.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M CHG 1 2 1 M ISO 1 4 11 M END $$$$ XEO00282 Cinacalcet hydrochloride -OEChem-04222010032D 50 51 0 1 0 0 0 0 0999 V2000 10.0837 5.0754 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 7.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 10.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 8.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 9.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 7.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 10.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 9.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 5.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 6 5 1 1 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END $$$$ XEO00283 Citalopram hydrobromide -OEChem-04222010002D 47 48 0 1 0 0 0 0 0999 V2000 3.3252 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6504 7.2680 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 4.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 7.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 4.9225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1030 5.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 6.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 3.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 7.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 6.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 5.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 7.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 5.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 6.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 8.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 6.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 5.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 6.4936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 5.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 5.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 2.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 3.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 7.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 7.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 6.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 4.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 4.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8638 7.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5092 5.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 8.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 8.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 8.0059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 6.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 6.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 6.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 22 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ XEO00284 Clobetasol propionate -OEChem-04222009562D 64 67 0 1 0 0 0 0 0999 V2000 10.8722 1.1660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -0.1371 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.0968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.9032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.4032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.9032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.4016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.4032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.0968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.8225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.5171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.4484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.2168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9888 3.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 3.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 3.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 2.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7385 2.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 11 2 1 6 0 0 0 12 3 1 6 0 0 0 3 29 1 0 0 0 0 16 4 1 1 0 0 0 4 55 1 0 0 0 0 5 22 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 6 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 1 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 1 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END $$$$ XEO00285 Clomipramine hydrochloride -OEChem-04222009592D 47 48 0 0 0 0 0 0 0999 V2000 0.0931 3.9501 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.4498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 5.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 6.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 6.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 6.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 6.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 6.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 6.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 4.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 5.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 5.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 7.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 7.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 7.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 7.4151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 3.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 3.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 6.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 6.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 4.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 5.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6097 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 47 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ XEO00286 Deferoxamine mesylate -OEChem-04222009582D 96 94 0 0 0 0 0 0 0999 V2000 13.5273 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 6.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3215 4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8574 4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4555 6.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3933 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0273 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0273 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 5.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9914 5.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3215 5.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5177 5.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3933 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1254 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0536 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9196 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1876 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7856 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7235 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5895 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8574 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6517 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4555 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9948 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7919 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9258 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1288 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6579 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8608 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2628 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0598 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7269 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5239 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6551 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4521 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3181 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5211 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5861 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7890 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3871 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1842 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9914 6.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4617 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6647 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5957 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1220 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3249 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1910 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9880 4.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0502 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2531 6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3322 7.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0546 5.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5177 4.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8585 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3513 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9713 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9303 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 1 44 1 0 0 0 0 2 13 1 0 0 0 0 2 85 1 0 0 0 0 3 16 1 0 0 0 0 3 88 1 0 0 0 0 4 36 2 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 17 1 0 0 0 0 7 89 1 0 0 0 0 8 41 2 0 0 0 0 9 42 2 0 0 0 0 10 96 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 25 1 0 0 0 0 14 38 1 0 0 0 0 14 73 1 0 0 0 0 15 29 1 0 0 0 0 15 39 1 0 0 0 0 15 80 1 0 0 0 0 16 30 1 0 0 0 0 16 41 1 0 0 0 0 17 32 1 0 0 0 0 17 42 1 0 0 0 0 18 40 1 0 0 0 0 18 86 1 0 0 0 0 18 87 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 32 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 39 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 37 41 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 42 43 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 M END $$$$ XEO00287 Delavirdine mesylate -OEChem-04222010052D 69 71 0 0 0 0 0 0 0999 V2000 1.4030 6.0218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 4.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 6.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 8.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 6.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 4.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 8.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 9.8519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 8.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 6.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 8.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 8.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 6.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8969 8.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 9.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 10.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 10.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 7.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 8.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 6.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 7.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0046 8.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 8.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 5.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 6.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 7.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 6.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 6.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 4.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5869 7.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5869 7.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 9.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.9018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 11.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7069 11.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 6.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 6.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 7.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9338 8.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 9.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 9.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 14 1 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 37 1 0 0 0 0 3 20 2 0 0 0 0 6 69 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 25 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 12 48 1 0 0 0 0 13 19 1 0 0 0 0 13 30 2 0 0 0 0 14 32 1 0 0 0 0 14 62 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 50 1 0 0 0 0 28 32 2 0 0 0 0 28 51 1 0 0 0 0 29 33 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END $$$$ XEO00288 Diltiazem hydrochloride -OEChem-04222009582D 57 58 0 1 0 0 0 0 0999 V2000 9.6598 4.9606 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 4.4128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 5.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 7.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 1.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 7.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 6.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 9.2898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 4.6353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1200 5.5363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5539 6.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 7.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 6.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 3.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 5.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 8.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 6.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 4.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 6.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 9.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 9.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 2.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 6.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 4.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 6.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 7.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 8.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 8.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 7.7941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 7.1909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 3.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 2.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 4.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 6.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 4.7034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 1.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 10.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 10.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 9.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 8.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 9.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 10.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 7.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6598 4.9606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 10 3 1 1 0 0 0 3 28 1 0 0 0 0 4 11 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 1 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END $$$$ XEO00289 Donepezil hydrochloride -OEChem-04222009332D 59 61 0 1 0 0 0 0 0999 V2000 5.1840 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 9.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 8.3652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2479 4.7671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 6.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 7.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 7.3652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2479 6.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 5.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 6.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 8.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 7.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 6.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 8.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 7.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 3.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 4.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7479 3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 9.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 7.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 7.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 7.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 6.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 6.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1402 7.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 6.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 5.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 5.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 6.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 4.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 4.1565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 5.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 6.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 3.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8556 3.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 5.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 8.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 5.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5579 2.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5579 5.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3679 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 5.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 9.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 9.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END $$$$ XEO00290 Dopamine hydrochloride -OEChem-04222009592D 24 23 0 0 0 0 0 0 0999 V2000 2.2020 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO00291 Dorzolamide hydrochloride -OEChem-04222010152D 37 37 0 1 0 0 0 0 0999 V2000 2.9874 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.3631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 3.5583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 4.3631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 5.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 3.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 4.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.8631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 5.3631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 4.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 4.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 5.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 5.7571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 6.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 6.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 7.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.4831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 7.8631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 4.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 3.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 12 9 1 6 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 1 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO00292 Doxorubicin hydrochloride -OEChem-04222010062D 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 $$$$ XEO00293 Econazole nitrate -OEChem-04222009592D 44 45 0 1 0 0 0 0 0999 V2000 6.8671 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 7.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5991 4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4651 4.5000 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 7.7331 5.5000 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 9.4651 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8638 5.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 5.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3296 7.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 44 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 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 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 M CHG 2 6 -1 10 1 M END $$$$ XEO00294 Flecainide acetate -OEChem-04222009572D 56 56 0 1 0 0 0 0 0999 V2000 1.3660 5.2320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 12.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 11.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 12.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 12.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 7.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 6.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 6.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 6.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 7.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4048 8.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 8.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3267 9.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 9.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 8.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 7.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 6.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 3.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4516 1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 0.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 13.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 13.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 12.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 12.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 20 2 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 10 32 1 0 0 0 0 10 56 1 0 0 0 0 11 32 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END $$$$ XEO00295 Fluphenazine hydrochloride -OEChem-04222009592D 60 61 0 0 0 0 0 0 0999 V2000 0.0000 5.6499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 3.1862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6156 5.7136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2548 4.3462 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2482 6.0744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 11.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 8.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 9.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 5.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 9.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 7.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 9.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 8.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 7.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 9.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 6.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 10.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8874 4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9814 3.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 3.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8874 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7515 5.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 9.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7014 9.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 7.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 7.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 10.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 10.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 8.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 7.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 7.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 8.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 6.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 6.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 9.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 9.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8320 6.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 6.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 10.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 11.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 5.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4686 5.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4686 2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4232 3.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0252 11.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 5.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 3.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3204 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 2 60 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 19 1 0 0 0 0 7 56 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 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 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ XEO00296 Flurbiprofen sodium -OEChem-04222010192D 31 31 0 1 0 0 0 0 0999 V2000 5.4641 -4.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ XEO00297 Fluticasone furoate -OEChem-04222010162D 66 70 0 1 0 0 0 0 0999 V2000 10.0622 0.3638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -0.3529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -4.1882 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 0.5419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.3810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 1.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 2.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 2.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.1190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.6190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.1190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.1858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.6190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.1190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -1.6258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.1882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4163 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 2.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 3.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 4.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 3.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.7329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5429 -0.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9229 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -1.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2198 1.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4270 1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1433 4.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 4.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 3.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 33 1 0 0 0 0 14 2 1 6 0 0 0 23 3 1 6 0 0 0 4 33 1 0 0 0 0 15 5 1 6 0 0 0 5 31 1 0 0 0 0 19 6 1 1 0 0 0 6 59 1 0 0 0 0 7 26 2 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 34 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 1 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 1 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 25 1 6 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END $$$$ XEO00298 Galantamine hydrobromide -OEChem-04222010022D 44 46 0 1 0 0 0 0 0999 V2000 2.9454 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 6.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1904 8.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 3.8385 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7862 5.8657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2710 6.7879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0034 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 5.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 7.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 5.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 7.7239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7862 3.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2716 6.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 7.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 5.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 6.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 8.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 7.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 5.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 4.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 5.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 8.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0552 3.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 6.9097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 2.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8381 3.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 8.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 15 3 1 1 0 0 0 3 40 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 6 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 6 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ XEO00299 Heparin sodium -OEChem-04222010212D 36 35 0 1 0 0 0 0 0999 V2000 7.1962 -3.6550 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 N 0 0 3 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 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 6.3301 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 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 6.0747 0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ XEO00300 Imipramine hydrochloride -OEChem-04222009362D 47 48 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 4.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 6.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 9.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 9.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 5.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 4.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 4.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END $$$$ XEO00301 Irinotecan hydrochloride -OEChem-04222010002D 83 88 0 1 0 0 0 0 0999 V2000 9.3614 7.8084 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 16.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 6.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 14.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 14.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 16.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 2.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 5.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 13.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 10.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 3.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 4.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 3.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 5.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 4.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 6.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 12.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 11.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 12.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 14.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 14.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0417 11.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 14.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 10.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 13.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 14.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 9.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5169 13.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 15.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 9.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 15.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 10.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 7.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 8.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 8.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 7.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 12.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 2.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 4.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 3.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 2.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 3.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 1.2591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 5.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 5.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 3.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 4.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 0.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 0.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 0.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 12.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 12.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 12.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 13.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 14.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 16.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 15.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 11.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 10.5541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 8.6107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 8.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 7.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 13.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 12.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 12.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 13.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 9.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 8.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 9.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3614 7.8084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 83 1 0 0 0 0 2 22 1 0 0 0 0 2 39 1 0 0 0 0 3 35 1 0 0 0 0 3 37 1 0 0 0 0 4 22 2 0 0 0 0 27 5 1 1 0 0 0 5 79 1 0 0 0 0 6 32 2 0 0 0 0 7 37 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 10 32 1 0 0 0 0 11 28 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 34 1 0 0 0 0 27 37 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 38 1 0 0 0 0 31 66 1 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 43 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 41 1 0 0 0 0 38 44 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 M END $$$$ XEO00302 Ketamine hydrochloride -OEChem-04222009542D 34 34 0 1 0 0 0 0 0999 V2000 3.9994 1.7909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 7.3559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 3.3410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9860 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 3.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 4.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 3.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 4.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 4.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 1.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 3.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 4.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 5.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 4.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 7.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 34 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 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 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ XEO00303 Ketorolac tromethamine -OEChem-04222010012D 51 52 0 1 0 0 0 0 0999 V2000 7.0364 12.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 12.7524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 7.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 4.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 0.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 9.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 1.7690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 11.0576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3308 10.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 9.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 10.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 9.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 11.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 10.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 12.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 8.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 8.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 9.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 7.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 8.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 7.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 7.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 11.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 9.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 10.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 8.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 9.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 11.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 10.2529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 12.8037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 3.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 2.7365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 3.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 3.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 2.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 1.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 9.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 6.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 9.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 6.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 4.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 35 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 49 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 51 1 0 0 0 0 M END $$$$ XEO00304 Lapatinib ditosylate -OEChem-04222010162D 104108 0 0 0 0 0 0 0999 V2000 15.2550 1.5776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 1.4799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 14.8784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.7492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5675 0.0277 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9728 4.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 1.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 1.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9985 2.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 15.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9075 14.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 14.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 9.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 9.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 3.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5578 4.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5693 7.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4754 6.1112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0773 5.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9433 6.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6754 6.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 5.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6754 7.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9433 7.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5693 5.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 7.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4179 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4754 7.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4064 3.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2897 4.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1383 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2666 2.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1499 4.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8702 3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7304 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7189 1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6022 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5791 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4624 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4508 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 13.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 11.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 13.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 13.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 12.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7736 12.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 10.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 1.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 2.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 3.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 2.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 2.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 3.3661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 3.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 5.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 5.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0348 6.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 7.4421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 0.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8093 8.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0173 4.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0111 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8659 2.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2969 5.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6904 4.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2742 3.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4772 3.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1784 1.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6093 3.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0028 2.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9841 1.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 13.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3105 13.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 8.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 12.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3105 12.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2875 10.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 10.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5275 10.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 5.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 5.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4445 16.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 11.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 3 13 2 0 0 0 0 3 49 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 4 15 2 0 0 0 0 4 50 1 0 0 0 0 5 46 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 9 39 1 0 0 0 0 9 42 1 0 0 0 0 10103 1 0 0 0 0 11104 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 69 1 0 0 0 0 17 33 1 0 0 0 0 17 35 1 0 0 0 0 17 78 1 0 0 0 0 18 30 1 0 0 0 0 18 36 2 0 0 0 0 19 33 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 28 2 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 30 34 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 34 2 0 0 0 0 32 73 1 0 0 0 0 34 77 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 79 1 0 0 0 0 37 40 1 0 0 0 0 37 80 1 0 0 0 0 38 41 2 0 0 0 0 38 81 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 44 85 1 0 0 0 0 45 47 2 0 0 0 0 45 86 1 0 0 0 0 46 48 2 0 0 0 0 47 48 1 0 0 0 0 47 87 1 0 0 0 0 48 88 1 0 0 0 0 49 53 2 0 0 0 0 49 55 1 0 0 0 0 50 54 2 0 0 0 0 50 56 1 0 0 0 0 51 57 2 0 0 0 0 51 59 1 0 0 0 0 51 61 1 0 0 0 0 52 58 2 0 0 0 0 52 60 1 0 0 0 0 52 62 1 0 0 0 0 53 57 1 0 0 0 0 53 89 1 0 0 0 0 54 58 1 0 0 0 0 54 90 1 0 0 0 0 55 59 2 0 0 0 0 55 91 1 0 0 0 0 56 60 2 0 0 0 0 56 92 1 0 0 0 0 57 93 1 0 0 0 0 58 94 1 0 0 0 0 59 95 1 0 0 0 0 60 96 1 0 0 0 0 61 97 1 0 0 0 0 61 98 1 0 0 0 0 61 99 1 0 0 0 0 62100 1 0 0 0 0 62101 1 0 0 0 0 62102 1 0 0 0 0 M END $$$$ XEO00305 Levamisole hydrochloride -OEChem-04222009562D 28 29 0 1 0 0 0 0 0999 V2000 3.0748 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 3.0945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 4.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 3.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2078 4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 3.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1051 4.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 3.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 3.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 4.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 5.2747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 5.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 3.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 5.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 5.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 3.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 4.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 5.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 5.3022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 2.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 1 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ XEO00306 Mecamylamine hydrochloride -OEChem-04222009382D 35 35 0 1 0 0 0 0 0999 V2000 2.2783 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 4.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 6.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 5.3304 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5638 6.8884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3050 5.9225 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8272 7.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 6.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 5.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 7.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 6.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 4.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5498 6.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 5.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 8.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 7.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 6.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 6.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 4.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 5.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 7.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 7.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 6.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 6.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 5.4707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 4.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 3.7402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 4.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 5.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 3.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 3.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 3.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 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 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 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 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 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END $$$$ XEO00307 Metoclopramide hydrochloride -OEChem-04222009552D 44 43 0 0 0 0 0 0 0999 V2000 7.8671 1.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 7.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 4.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 5.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4776 6.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 6.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 5.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END $$$$ XEO00308 Miconazole nitrate -OEChem-04222009592D 44 45 0 1 0 0 0 0 0999 V2000 6.8671 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 7.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 7.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5991 4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4651 4.5000 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 7.7331 5.5000 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 9.4651 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6561 6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8638 5.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 5.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3296 7.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 44 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 M CHG 2 7 -1 11 1 M END $$$$ XEO00309 Moricizine hydrochloride -OEChem-04222009562D 57 59 0 0 0 0 0 0 0999 V2000 5.3023 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 3.1862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 9.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 6.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3368 5.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4766 3.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 8.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 5.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6048 5.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 7.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 9.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 7.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 6.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 9.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 8.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 6.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 4.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 3.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 3.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4728 4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2048 4.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0689 5.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 7.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 8.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 9.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 9.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 7.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 7.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 6.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 10.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 10.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 7.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 5.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 5.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 2.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 3.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 5.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 3.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 5.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8081 4.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6051 4.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3810 4.6879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6046 5.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7568 5.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 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 19 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 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 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END $$$$ XEO00310 Nelfinavir mesylate -OEChem-04222009582D 94 96 0 1 0 0 0 0 0999 V2000 7.6070 9.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 12.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 9.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 8.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 4.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2370 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 11.0318 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0089 13.5318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 8.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 12.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4109 11.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2769 12.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 12.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 10.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 12.0318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6109 12.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 11.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 12.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 9.5318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8750 9.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8750 14.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 14.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 14.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 13.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 7.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 9.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6070 5.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 9.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 11.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 4.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 10.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 12.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 10.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 13.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 13.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 10.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 10.0569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 13.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 13.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 10.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 10.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 11.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 12.6363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 10.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 10.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 11.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 9.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 13.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 8.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 8.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1395 10.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 10.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 7.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 13.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 14.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 15.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 15.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 15.4348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 14.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 12.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 12.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 13.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 6.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 8.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9361 10.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 7.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 6.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 5.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 4.7218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 9.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3391 11.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 10.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 33 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 45 1 0 0 0 0 3 23 2 0 0 0 0 24 4 1 6 0 0 0 4 66 1 0 0 0 0 5 31 2 0 0 0 0 6 38 1 0 0 0 0 6 90 1 0 0 0 0 7 94 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 11 64 1 0 0 0 0 25 12 1 6 0 0 0 12 31 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 6 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 6 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 1 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 35 79 1 0 0 0 0 36 41 1 0 0 0 0 36 80 1 0 0 0 0 37 42 2 0 0 0 0 37 81 1 0 0 0 0 38 43 2 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 43 1 0 0 0 0 40 85 1 0 0 0 0 41 44 2 0 0 0 0 41 86 1 0 0 0 0 42 44 1 0 0 0 0 42 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 M END $$$$ XEO00311 Nicardipine hydrochloride -OEChem-04222009572D 66 67 0 1 0 0 0 0 0999 V2000 6.0991 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 9.1200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7953 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.9292 8.1200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1972 5.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3312 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6002 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6192 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2392 3.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 5.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 4.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9713 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3513 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 26 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 36 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M CHG 2 6 -1 10 1 M END $$$$ XEO00312 Nicotine polacrilex -OEChem-04222010012D 26 27 0 1 0 0 0 0 0999 V2000 2.9511 1.3184 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6261 -1.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5691 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.4491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 2.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 1 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO00313 Nortriptyline hydrochloride -OEChem-04222010052D 43 44 0 0 0 0 0 0 0999 V2000 2.9747 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 4.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 9.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 9.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5887 8.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 8.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 6.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 6.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 5.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 8.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 7.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 7.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 9.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 9.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 9.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 9.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 5.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 9.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 9.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 6.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 6.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 5.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 8.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 6.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 6.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 4.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 4.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 3.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ XEO00314 Orphenadrine hydrochloride -OEChem-04222009372D 45 45 0 1 0 0 0 0 0999 V2000 8.2700 3.5785 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 3.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END $$$$ XEO00315 Oxiconazole nitrate -OEChem-04222010162D 44 45 0 0 0 0 0 0 0999 V2000 5.6720 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 7.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2700 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0496 4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2406 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7187 3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1785 5.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7798 2.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 6.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 5.4174 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 8.8070 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3353 3.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 7.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 44 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 11 19 2 0 0 0 0 11 24 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 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 24 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 M CHG 2 7 -1 12 1 M END $$$$ XEO00316 Paroxetine hydrochloride -OEChem-04222009582D 46 48 0 1 0 0 0 0 0999 V2000 3.8317 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.4978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 6.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 6.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 5.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 8.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 6.4978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3426 6.9978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6106 6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 3.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 3.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 5.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 6.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 7.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 6.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 7.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 8.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 8.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 6.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 6.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 9.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 5.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 5.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 3.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 3.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 7.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 5.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 4.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 5.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 6.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 6 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 1 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END $$$$ XEO00317 Pentamidine isethionate -OEChem-04222009362D 75 74 0 0 0 0 0 0 0999 V2000 10.1060 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.3310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 7.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 11.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7041 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6060 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6060 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 9.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 7.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 4.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 5.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 8.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 10.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 8.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 11.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 12.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 7.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 13.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 5.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 13.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 5.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 14.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 6.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 14.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 14.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 5.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0031 15.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8380 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0590 10.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 9.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4831 8.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 8.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3491 9.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 10.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1930 8.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7945 8.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9250 11.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5265 11.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 7.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4061 12.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0759 5.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 12.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 6.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4061 14.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 4.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 14.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 3.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 16.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4061 15.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5735 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 9.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 9.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 16.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2366 0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 7.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 7.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 8.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2410 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 8.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 2 37 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 72 1 0 0 0 0 6 73 1 0 0 0 0 7 38 1 0 0 0 0 7 74 1 0 0 0 0 8 39 1 0 0 0 0 8 75 1 0 0 0 0 13 34 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 35 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 34 2 0 0 0 0 15 66 1 0 0 0 0 16 35 2 0 0 0 0 16 67 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 31 1 0 0 0 0 25 51 1 0 0 0 0 26 32 2 0 0 0 0 26 52 1 0 0 0 0 27 33 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M END $$$$ XEO00318 Phenelzine sulfate -OEChem-04222009582D 29 28 0 0 0 0 0 0 0999 V2000 7.0749 3.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5749 3.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 2.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00319 Pioglitazone hydrochloride -OEChem-04222009582D 47 48 0 1 0 0 0 0 0999 V2000 10.3934 5.4444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 9.2133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 11.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 9.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 10.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 9.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9501 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 9.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 9.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 3.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 3.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 5.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 11.3888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 2.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 1.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 5.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 11 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 7 19 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ XEO00320 Rasagiline mesylate -OEChem-04222010092D 35 35 0 1 0 0 0 0 0999 V2000 2.6592 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 7.2756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 6.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7988 5.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 4.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 7.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 8.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 9.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 6.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 5.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 5.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 4.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 4.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 7.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 6.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 7.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 9.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 2 35 1 0 0 0 0 6 5 1 6 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 3 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ XEO00321 Rivastigmine tartrate -OEChem-04222010152D 56 55 0 1 0 0 0 0 0999 V2000 2.2690 3.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 13.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 10.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 12.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 11.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 10.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 13.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 12.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7020 11.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4340 11.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 12.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 7.5739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 7.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 12.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 11.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 13.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 12.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 12.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 25 3 1 1 0 0 0 3 53 1 0 0 0 0 26 4 1 1 0 0 0 4 54 1 0 0 0 0 5 27 1 0 0 0 0 5 55 1 0 0 0 0 6 28 1 0 0 0 0 6 56 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 11 9 1 6 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ XEO00322 Saquinavir mesylate -OEChem-04222009582D 108111 0 1 0 0 0 0 0999 V2000 5.7665 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 12.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 9.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 8.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 4.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 7.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6325 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 11.0722 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6659 13.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 8.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 6.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 4.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.5722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 12.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0678 11.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9338 12.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 10.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 12.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 10.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 12.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2678 12.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 11.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 10.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 12.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 9.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5319 9.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5319 14.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 9.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 14.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 14.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 13.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 7.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 6.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2640 8.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 9.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 6.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 7.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9960 8.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5319 5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 6.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 6.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 6.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 6.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 5.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 12.9222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 10.2222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 13.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 13.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 10.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 10.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 13.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 13.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 10.0585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 10.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 11.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 12.6767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 11.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 11.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 10.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 10.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 11.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 9.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 8.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 13.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 10.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9994 10.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 9.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 7.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7079 14.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 14.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 15.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 15.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 15.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 14.6282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4950 12.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3419 12.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 13.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 6.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7270 7.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 10.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 5.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 6.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1300 6.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 9.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 5.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5329 7.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3979 3.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 4.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 4.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 7.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 3.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1694 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 54 1 0 0 0 0 2 26 2 0 0 0 0 27 3 1 6 0 0 0 3 77 1 0 0 0 0 4 35 2 0 0 0 0 5 43 2 0 0 0 0 6 44 2 0 0 0 0 7108 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 29 1 0 0 0 0 11 74 1 0 0 0 0 28 12 1 6 0 0 0 12 35 1 0 0 0 0 12 78 1 0 0 0 0 36 13 1 6 0 0 0 13 44 1 0 0 0 0 13 95 1 0 0 0 0 14 43 1 0 0 0 0 14 97 1 0 0 0 0 14 98 1 0 0 0 0 15 45 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 55 1 6 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 6 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 23 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 24 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 26 1 1 0 0 0 22 65 1 0 0 0 0 23 24 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 27 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 28 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 73 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 36 39 1 0 0 0 0 36 88 1 0 0 0 0 37 40 1 0 0 0 0 37 89 1 0 0 0 0 38 41 2 0 0 0 0 38 90 1 0 0 0 0 39 43 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 40 42 2 0 0 0 0 40 93 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 96 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 99 1 0 0 0 0 47 49 1 0 0 0 0 47100 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 50101 1 0 0 0 0 51 53 1 0 0 0 0 51102 1 0 0 0 0 52 53 2 0 0 0 0 52103 1 0 0 0 0 53104 1 0 0 0 0 54105 1 0 0 0 0 54106 1 0 0 0 0 54107 1 0 0 0 0 M END $$$$ XEO00323 Selegiline hydrochloride -OEChem-04222009562D 33 32 0 1 0 0 0 0 0999 V2000 5.7456 3.8700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 4.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 3 2 1 6 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 3 0 0 0 0 15 32 1 0 0 0 0 M END $$$$ XEO00324 Selenomethionine Se-75 -OEChem-04222009592D 20 19 0 1 0 0 0 0 0999 V2000 2.8660 -1.7500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 6 4 1 6 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M ISO 1 1 75 M END $$$$ XEO00325 Sorafenib tosylate -OEChem-04222010052D 67 69 0 0 0 0 0 0 0999 V2000 4.8059 10.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.7150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 12.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 11.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 11.1200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 6.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 7.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 7.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 8.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 6.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 3.2400 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 10.8681 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 9.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6422 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8691 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0222 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 21 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 23 1 0 0 0 0 6 36 1 0 0 0 0 7 63 1 0 0 0 0 8 28 2 0 0 0 0 11 42 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 46 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 13 47 1 0 0 0 0 14 39 2 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 64 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 20 45 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 27 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 24 37 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 29 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 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 42 1 0 0 0 0 40 41 2 0 0 0 0 40 61 1 0 0 0 0 41 62 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 M END $$$$ XEO00326 Sotalol hydrochloride -OEChem-04222009592D 40 39 0 1 0 0 0 0 0999 V2000 7.4040 4.3285 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 8.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 7.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1200 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 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.1200 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 3.1350 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 8.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 9.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4040 4.3285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 35 1 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 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 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 14 1 0 0 0 0 10 15 1 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 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ XEO00327 Sulfisoxazole acetyl -OEChem-04222009352D 36 37 0 0 0 0 0 0 0999 V2000 3.7320 0.3470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.1834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 2.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 3.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 3.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 3.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 3.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 3.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 3.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 4.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 4.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 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 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ XEO00328 Tacrine hydrochloride -OEChem-04222010082D 31 32 0 0 0 0 0 0 0999 V2000 2.7393 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 4.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 4.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 5.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 3.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 3.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 4.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 4.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 5.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 5.7295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 5.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 3.1113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 3.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 2.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 2.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 5.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 6.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 6.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO00329 Terbinafine hydrochloride -OEChem-04222010122D 49 49 0 1 0 0 0 0 0999 V2000 10.9530 4.5265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.4030 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7331 5.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 7.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 6.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 8.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4931 8.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 7.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 8.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 5.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 6.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 3.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 6.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 6.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 5.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 9.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4859 9.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 7.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 8.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9530 4.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 3 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ XEO00330 Thioridazine hydrochloride -OEChem-04222009592D 53 55 0 1 0 0 0 0 0999 V2000 3.5690 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 3.1918 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7319 5.2159 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 8.1918 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2018 5.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 7.6918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2018 8.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 6.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 9.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 9.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 9.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 6.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 7.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 4.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 3.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 3.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 3.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5998 4.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 7.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 7.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 8.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 6.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 6.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 9.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 9.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2577 9.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 9.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 10.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 10.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 6.0841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 6.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 8.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 7.3818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 7.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 5.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 5.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 2.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 3.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2919 4.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 4.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9078 5.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ XEO00331 Ticlopidine hydrochloride -OEChem-04222009592D 33 34 0 1 0 0 0 0 0999 V2000 1.4030 3.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 5.6175 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2629 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 0.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8829 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 5.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 33 1 0 0 0 0 3 9 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 10 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ XEO00332 Trientine hydrochloride -OEChem-04222010002D 32 29 0 0 0 0 0 0 0999 V2000 3.9340 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 5.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 2.5000 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 7 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO00333 Trovafloxacin mesylate -OEChem-04222009582D 54 57 0 1 0 0 0 0 0999 V2000 5.0729 1.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 9.9381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.9140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 0.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 7.8898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 6.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 7.8793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.9140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 6.6832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2465 7.5473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7436 6.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 6.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 8.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 8.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 9.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 9.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 9.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6510 5.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9360 8.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5808 6.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 6.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 6.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0832 8.6555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 8.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 6.4837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6053 5.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 10.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 6.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 35 1 0 0 0 0 2 21 1 0 0 0 0 3 29 1 0 0 0 0 4 34 1 0 0 0 0 5 25 2 0 0 0 0 6 31 1 0 0 0 0 6 50 1 0 0 0 0 7 31 2 0 0 0 0 8 54 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 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 22 2 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 6 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 6 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 47 1 0 0 0 0 32 34 2 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 35 53 1 0 0 0 0 M END $$$$ XEO00334 Cisplatin -OEChem-04222010142D 11 8 0 0 0 0 0 0 0999 V2000 0.8660 1.6800 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.1800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO00335 Cosyntropin -OEChem-04222010182D 418426 0 1 0 0 0 0 0999 V2000 7.1002 8.3528 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.3388 -9.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5841 -8.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5070 -8.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7503 -9.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1808 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7364 -11.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -11.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2448 -1.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9111 -8.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0676 -5.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5261 1.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3895 -0.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1426 -9.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6644 -4.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9465 -9.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5402 -11.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0368 -5.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6320 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8305 -4.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 -0.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 0.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 3.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3642 5.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2652 4.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7272 3.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7950 8.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1847 9.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9785 10.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7228 11.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7989 14.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0463 15.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2022 -10.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9689 -10.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2776 -9.2975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6050 -10.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6138 -10.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6059 -8.2818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5512 -1.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6484 -7.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0061 -10.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 -13.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7612 -5.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2127 -10.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1320 -3.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4089 -10.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6865 -12.8637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4987 -6.6820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8099 -10.9698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6102 -7.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0604 -15.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3284 -15.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.7292 -8.1237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1357 -4.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9991 -14.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4788 -5.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7468 -5.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -8.6207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4158 -6.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 -2.1001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -3.4823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 0.5247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 2.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -3.8395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -2.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 1.6663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 5.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 0.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9518 7.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 10.0456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5660 12.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2114 12.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1165 -10.5826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7843 -11.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2828 -12.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 -11.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8817 -10.9578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7755 -11.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7970 -12.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2985 -11.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3370 -10.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3261 -9.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4702 -10.9848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7627 -9.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7486 -10.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4684 -11.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4872 -8.3197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8121 -9.2603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7453 -7.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0678 -9.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3336 -12.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4807 -10.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4388 -8.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4824 -9.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2741 -10.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7381 -10.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8729 -10.4803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9549 -6.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7937 -7.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3319 -13.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6575 -0.2292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6000 -6.7272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.7446 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0742 -0.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5727 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 -11.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3458 -10.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8747 -9.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3493 -8.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6172 -8.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3420 -7.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0836 -2.8717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.2932 -1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6554 -7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9708 -4.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8096 -5.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7416 -8.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7361 -12.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2936 -7.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2288 -3.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5244 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8256 -3.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4492 -6.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2740 -10.9758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1409 -10.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9224 -4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7433 -7.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0356 -7.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0779 -10.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2723 -11.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4384 -2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2773 -4.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1953 -14.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7772 -3.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6768 -10.4713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1374 -12.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9872 -7.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9448 -10.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5420 -10.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6785 -9.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1357 -13.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -5.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5192 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9868 -2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3419 -5.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5454 -8.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -6.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0009 -13.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5472 -7.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6119 -6.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4708 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9384 -1.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6804 -2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -7.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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91234 1 0 0 0 0 92 94 1 0 0 0 0 92107 1 0 0 0 0 92236 1 0 0 0 0 94109 1 0 0 0 0 94110 1 0 0 0 0 94237 1 0 0 0 0 95106 1 0 0 0 0 95238 1 0 0 0 0 95239 1 0 0 0 0 96 97 1 0 0 0 0 97108 1 0 0 0 0 97241 1 0 0 0 0 98242 1 0 0 0 0 98243 1 0 0 0 0 98244 1 0 0 0 0 99245 1 0 0 0 0 99246 1 0 0 0 0 99247 1 0 0 0 0 100248 1 0 0 0 0 100249 1 0 0 0 0 101103 1 0 0 0 0 101121 1 1 0 0 0 101250 1 0 0 0 0 102111 1 0 0 0 0 102116 1 0 0 0 0 102253 1 0 0 0 0 103104 1 0 0 0 0 103251 1 0 0 0 0 103252 1 0 0 0 0 104105 1 0 0 0 0 104255 1 0 0 0 0 104256 1 0 0 0 0 105257 1 0 0 0 0 105258 1 0 0 0 0 106118 1 0 0 0 0 106259 1 0 0 0 0 106260 1 0 0 0 0 108117 1 0 0 0 0 108261 1 0 0 0 0 108262 1 0 0 0 0 109263 1 0 0 0 0 109264 1 0 0 0 0 109265 1 0 0 0 0 110266 1 0 0 0 0 110267 1 0 0 0 0 110268 1 0 0 0 0 111119 1 0 0 0 0 111269 1 0 0 0 0 111270 1 0 0 0 0 112113 1 0 0 0 0 112122 1 0 0 0 0 112271 1 0 0 0 0 114123 1 0 0 0 0 115120 1 0 0 0 0 115126 1 0 0 0 0 115273 1 0 0 0 0 117127 1 0 0 0 0 117274 1 0 0 0 0 117275 1 0 0 0 0 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0 147154 1 0 0 0 0 147327 1 0 0 0 0 147328 1 0 0 0 0 148332 1 0 0 0 0 148333 1 0 0 0 0 149155 1 0 0 0 0 149334 1 0 0 0 0 149335 1 0 0 0 0 151153 2 0 0 0 0 151336 1 0 0 0 0 152153 1 0 0 0 0 152337 1 0 0 0 0 154158 1 0 0 0 0 154159 2 0 0 0 0 155339 1 0 0 0 0 155340 1 0 0 0 0 156157 1 0 0 0 0 157161 1 0 0 0 0 157341 1 0 0 0 0 158160 1 0 0 0 0 158162 2 0 0 0 0 159346 1 0 0 0 0 160164 2 0 0 0 0 161163 1 0 0 0 0 161347 1 0 0 0 0 161348 1 0 0 0 0 162165 1 0 0 0 0 162355 1 0 0 0 0 163167 1 0 0 0 0 163356 1 0 0 0 0 163357 1 0 0 0 0 164168 1 0 0 0 0 164358 1 0 0 0 0 165168 2 0 0 0 0 165359 1 0 0 0 0 166169 1 0 0 0 0 167360 1 0 0 0 0 167361 1 0 0 0 0 168362 1 0 0 0 0 169170 1 0 0 0 0 169363 1 0 0 0 0 170171 1 0 0 0 0 170364 1 0 0 0 0 170365 1 0 0 0 0 171176 2 0 0 0 0 171177 1 0 0 0 0 172173 1 0 0 0 0 173175 1 0 0 0 0 173368 1 0 0 0 0 175180 1 0 0 0 0 175369 1 0 0 0 0 175370 1 0 0 0 0 176178 1 0 0 0 0 176371 1 0 0 0 0 177179 2 0 0 0 0 177372 1 0 0 0 0 178183 2 0 0 0 0 178374 1 0 0 0 0 179183 1 0 0 0 0 179375 1 0 0 0 0 180185 2 0 0 0 0 181182 1 0 0 0 0 182184 1 0 0 0 0 182378 1 0 0 0 0 183379 1 0 0 0 0 184186 1 0 0 0 0 184381 1 0 0 0 0 184382 1 0 0 0 0 185384 1 0 0 0 0 186191 1 0 0 0 0 186386 1 0 0 0 0 186387 1 0 0 0 0 187388 1 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 189389 1 0 0 0 0 190192 1 0 0 0 0 190390 1 0 0 0 0 190391 1 0 0 0 0 192393 1 0 0 0 0 192394 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 194395 1 0 0 0 0 195397 1 0 0 0 0 195398 1 0 0 0 0 196197 1 0 0 0 0 196199 1 0 0 0 0 196400 1 0 0 0 0 198401 1 0 0 0 0 198402 1 0 0 0 0 198403 1 0 0 0 0 199200 1 0 0 0 0 199404 1 0 0 0 0 199405 1 0 0 0 0 200203 2 0 0 0 0 200204 1 0 0 0 0 201202 1 0 0 0 0 202205 1 0 0 0 0 202408 1 0 0 0 0 203206 1 0 0 0 0 203409 1 0 0 0 0 204207 2 0 0 0 0 204410 1 0 0 0 0 205411 1 0 0 0 0 205412 1 0 0 0 0 206208 2 0 0 0 0 206413 1 0 0 0 0 207208 1 0 0 0 0 207414 1 0 0 0 0 M END $$$$ XEO00336 Abacavir -OEChem-04222010052D 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 $$$$ XEO00337 Amitriptyline -OEChem-04222009262D 44 46 0 0 0 0 0 0 0999 V2000 3.1509 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 -0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 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 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END $$$$ XEO00338 Amlodipine -OEChem-04222009262D 53 54 0 1 0 0 0 0 0999 V2000 8.1810 2.9836 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 2.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ XEO00339 Arsenic trioxide -OEChem-04222010042D 5 4 0 0 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 M END $$$$ XEO00340 Atorvastatin -OEChem-04222009582D 76 79 0 1 0 0 0 0 0999 V2000 10.1755 -4.8965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -1.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -0.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2578 1.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3665 -0.3087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8565 2.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -0.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6755 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9845 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -0.2576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9781 0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -1.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0932 1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 2.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9356 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 0.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2633 1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1435 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6787 0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3094 -3.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0945 -1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6298 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4443 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8377 -1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4388 3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0376 4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0266 3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 4.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6199 4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 -0.9994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 -1.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7043 1.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 0.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 0.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -0.4492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 0.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0284 1.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4766 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 0.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0608 2.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7466 2.9313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9280 2.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 1.1533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 1.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5784 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7725 -2.0865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -1.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6827 -2.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5498 0.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2399 2.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5784 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7725 -3.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -1.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2234 -2.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0905 0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4273 -1.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6910 2.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4210 4.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6432 3.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3732 5.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9843 5.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 16 2 1 1 0 0 0 2 61 1 0 0 0 0 22 3 1 1 0 0 0 3 67 1 0 0 0 0 4 23 2 0 0 0 0 5 35 1 0 0 0 0 5 73 1 0 0 0 0 6 35 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 34 1 0 0 0 0 8 64 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 24 35 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 30 2 0 0 0 0 26 60 1 0 0 0 0 27 31 1 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 36 2 0 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 69 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 M END $$$$ XEO00341 Bleomycin -OEChem-04222010132D 180185 0 1 0 0 0 0 0999 V2000 17.1936 1.8198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.6289 4.9105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1619 10.2817 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 6.0010 -5.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -8.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -8.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 -4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -10.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2258 -4.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5527 -3.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8643 -2.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9359 0.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 3.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8392 5.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3932 5.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 -1.7244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9555 -3.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 -0.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -10.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2519 -1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 0.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0532 1.8608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 3.3929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6808 1.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5635 -0.5088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8132 2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 5.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 6.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6732 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0735 4.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4596 7.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -5.7774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -5.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -4.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -6.7774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -4.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -7.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -8.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -8.7774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -8.2774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 -3.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -2.8377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -8.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3279 -2.6640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7003 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9706 -3.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -9.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5982 -4.0225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5831 -3.8488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0271 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9251 -2.9092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2562 -4.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3691 -0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2823 -2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9099 -2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3539 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2367 -1.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0684 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6960 1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8795 -2.3882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9967 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4256 2.4532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5787 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 2.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -3.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 4.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9056 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 3.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 5.0986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8904 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 5.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2324 1.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2889 3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2285 2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0132 4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1084 5.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0697 5.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3204 6.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6716 7.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8108 8.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0227 9.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3739 10.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0891 10.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.0874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6574 0.0000 H 0 0 0 0 0 0 0 0 0 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-0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO00343 Buprenorphine -OEChem-04222010082D 75 81 0 1 0 0 0 0 0999 V2000 5.0395 -2.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 -2.0798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -3.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 1.6055 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0154 -0.0661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5328 -0.9019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9805 -1.7378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0154 -1.7378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3478 -1.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7124 -0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9805 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 -2.2002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0395 1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -3.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 3.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 -1.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -3.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 -2.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 -2.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 0.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 0.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 0.1459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 -1.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 -0.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 0.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 1.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.9818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 2.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5923 2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 -1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -3.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 3.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 4.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 4.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 3.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0848 -1.9119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1612 -1.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 -0.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -4.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4695 -4.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 -3.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 -3.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 -4.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -4.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6214 -3.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2108 -2.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 -2.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 8 2 1 1 0 0 0 2 30 1 0 0 0 0 18 3 1 1 0 0 0 3 57 1 0 0 0 0 4 27 1 0 0 0 0 4 75 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 1 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 1 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 35 1 1 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 6 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 6 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 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 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END $$$$ XEO00344 Caspofungin -OEChem-04222010032D 165168 0 1 0 0 0 0 0999 V2000 4.4610 3.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2113 6.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 7.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 5.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 8.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5134 3.1578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3087 3.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 1.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6321 5.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5830 0.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 5.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 7.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3130 2.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3471 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2185 9.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 6.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3794 3.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 3.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7813 4.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 6.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 1.2561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 0.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 10.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.8598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 5.0669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0070 4.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5133 4.1577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2350 5.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 6.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7225 5.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7113 5.2325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1164 4.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 7.1577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0833 6.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6473 3.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3794 2.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0201 1.5149 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1798 8.1491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7813 5.1577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 2.8598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7081 2.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6741 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6473 5.6577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9152 5.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 1.7044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5860 0.6904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3864 8.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3471 1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6473 6.6577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5169 9.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -7.6267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1550 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -8.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5880 -6.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -9.2997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 -5.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2901 7.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 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10.7234 5.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1061 5.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 5.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4818 3.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6529 4.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 7.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8054 0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 7.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3182 4.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 3.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2810 3.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 1.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 3.8477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2253 7.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 2.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 3.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8593 5.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8196 1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8533 1.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 8.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 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6.8702 -2.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6639 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1473 8.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -8.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -8.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 -9.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 10.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 10.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 8.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4869 6.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -10.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -11.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -11.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.4798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3788 9.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5283 7.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0064 10.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 1 0 0 0 1101 1 0 0 0 0 32 2 1 1 0 0 0 2108 1 0 0 0 0 3 35 2 0 0 0 0 4 36 2 0 0 0 0 40 5 1 1 0 0 0 5118 1 0 0 0 0 6 37 2 0 0 0 0 7 38 2 0 0 0 0 43 8 1 1 0 0 0 8125 1 0 0 0 0 45 9 1 1 0 0 0 9129 1 0 0 0 0 48 10 1 6 0 0 0 10132 1 0 0 0 0 11 46 2 0 0 0 0 51 12 1 1 0 0 0 12150 1 0 0 0 0 13 50 2 0 0 0 0 14 62 2 0 0 0 0 15 77 1 0 0 0 0 15165 1 0 0 0 0 16 26 1 0 0 0 0 16 30 1 0 0 0 0 16 35 1 0 0 0 0 17 28 1 0 0 0 0 17 33 1 0 0 0 0 17 38 1 0 0 0 0 18 36 1 0 0 0 0 18 42 1 0 0 0 0 18 95 1 0 0 0 0 19 37 1 0 0 0 0 19 41 1 0 0 0 0 19 97 1 0 0 0 0 20 34 1 0 0 0 0 20 46 1 0 0 0 0 20 98 1 0 0 0 0 21 39 1 0 0 0 0 21 50 1 0 0 0 0 21107 1 0 0 0 0 42 22 1 6 0 0 0 22 55 1 0 0 0 0 22109 1 0 0 0 0 47 23 1 1 0 0 0 23 62 1 0 0 0 0 23114 1 0 0 0 0 24 52 1 0 0 0 0 24154 1 0 0 0 0 24155 1 0 0 0 0 25 67 1 0 0 0 0 25161 1 0 0 0 0 25162 1 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 26 78 1 1 0 0 0 27 29 1 0 0 0 0 27 79 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 28 80 1 1 0 0 0 29 30 1 0 0 0 0 29 81 1 0 0 0 0 29 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 32 1 0 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 32 33 1 0 0 0 0 32 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 35 1 0 0 0 0 34 40 1 0 0 0 0 34 90 1 1 0 0 0 38 39 1 0 0 0 0 39 48 1 0 0 0 0 39 91 1 0 0 0 0 40 49 1 0 0 0 0 40 92 1 0 0 0 0 41 45 1 0 0 0 0 41 46 1 0 0 0 0 41 93 1 0 0 0 0 42 43 1 0 0 0 0 42 94 1 0 0 0 0 43 44 1 0 0 0 0 43 96 1 0 0 0 0 44 47 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45 51 1 0 0 0 0 45102 1 0 0 0 0 47 50 1 0 0 0 0 47103 1 0 0 0 0 48 54 1 0 0 0 0 48104 1 0 0 0 0 49 52 1 0 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 51 60 1 0 0 0 0 51110 1 0 0 0 0 52111 1 0 0 0 0 52112 1 0 0 0 0 53 56 1 0 0 0 0 53 57 1 0 0 0 0 53 65 1 0 0 0 0 53113 1 0 0 0 0 54115 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 55 67 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 56 58 1 0 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 57 59 1 0 0 0 0 57123 1 0 0 0 0 57124 1 0 0 0 0 58 68 1 0 0 0 0 58 71 1 0 0 0 0 58126 1 0 0 0 0 59 61 1 0 0 0 0 59127 1 0 0 0 0 59128 1 0 0 0 0 60 72 2 0 0 0 0 60 73 1 0 0 0 0 61 63 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 62 64 1 0 0 0 0 63 66 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 64 69 1 0 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 65137 1 0 0 0 0 65138 1 0 0 0 0 65139 1 0 0 0 0 66 70 1 0 0 0 0 66140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 0 0 0 0 67143 1 0 0 0 0 68 74 1 0 0 0 0 68144 1 0 0 0 0 68145 1 0 0 0 0 69 70 1 0 0 0 0 69146 1 0 0 0 0 69147 1 0 0 0 0 70148 1 0 0 0 0 70149 1 0 0 0 0 71151 1 0 0 0 0 71152 1 0 0 0 0 71153 1 0 0 0 0 72 75 1 0 0 0 0 72156 1 0 0 0 0 73 76 2 0 0 0 0 73157 1 0 0 0 0 74158 1 0 0 0 0 74159 1 0 0 0 0 74160 1 0 0 0 0 75 77 2 0 0 0 0 75163 1 0 0 0 0 76 77 1 0 0 0 0 76164 1 0 0 0 0 M END $$$$ XEO00345 Cefepime -OEChem-04222010142D 56 59 0 1 0 0 0 0 0999 V2000 5.6808 -0.3240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2581 0.1469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 1.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.1760 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8147 3.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4880 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7056 -2.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.1760 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5468 1.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 -0.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6720 -1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6751 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4478 -1.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 -0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5551 0.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6808 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5551 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2272 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9328 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8993 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2596 0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5149 -0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 -3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 1.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 0.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -0.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 0.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 2.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 2.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 0.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.6161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.9701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 2.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 2.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 2.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -0.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1281 0.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -0.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0990 -1.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9230 0.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 -3.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 -3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0433 -3.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9304 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5435 -1.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 25 2 0 0 0 0 4 26 1 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 22 10 1 1 0 0 0 10 27 1 0 0 0 0 10 50 1 0 0 0 0 11 28 2 0 0 0 0 12 29 1 0 0 0 0 12 31 2 0 0 0 0 13 31 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 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 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 6 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M CHG 2 4 -1 8 1 M END $$$$ XEO00346 Ceftizoxime -OEChem-04222010152D 38 40 0 1 0 0 0 0 0999 V2000 2.8660 -0.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4434 -0.1631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 0.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 -2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -0.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8604 -1.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6330 -1.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7403 -0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7403 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7002 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 0.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1157 -1.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7288 -2.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 -4.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 14 9 1 1 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 0 0 0 0 11 24 2 0 0 0 0 12 24 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 26 1 6 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 33 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$ XEO00347 Ceftriaxone -OEChem-04222010142D 54 57 0 1 0 0 0 0 0999 V2000 8.0622 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6395 -0.3531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8694 0.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0870 -2.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 -1.0367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 -2.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0566 -1.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8292 -1.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9365 -0.3281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9365 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6086 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3142 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2807 -1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6410 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8963 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8262 -3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6975 -0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -0.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4804 -1.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3044 0.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2276 -3.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 -4.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4247 -3.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3118 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9249 -2.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 20 12 1 1 0 0 0 12 27 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 32 1 0 0 0 0 14 28 2 0 0 0 0 15 29 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 46 1 0 0 0 0 17 30 1 0 0 0 0 17 35 2 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 6 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 45 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 36 50 1 0 0 0 0 36 51 1 0 0 0 0 36 52 1 0 0 0 0 M END $$$$ XEO00348 Cetirizine -OEChem-04222009272D 52 54 0 1 0 0 0 0 0999 V2000 2.0000 -5.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 52 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ XEO00349 Ciprofloxacin -OEChem-04222009272D 42 45 0 0 0 0 0 0 0999 V2000 4.2639 1.4572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3921 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -1.5978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7940 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1864 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -1.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -2.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -1.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -0.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -2.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -2.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 42 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ XEO00350 Cisapride -OEChem-04222009272D 61 63 0 1 0 0 0 0 0999 V2000 6.3301 -6.0950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 6.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 17 2 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 26 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END $$$$ XEO00351 Daunorubicin -OEChem-04222009562D 67 71 0 1 0 0 0 0 0999 V2000 6.0010 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -3.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8058 -4.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2616 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 3.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7791 -2.9954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8711 -2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 -2.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7711 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7596 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -3.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6198 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2923 -3.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 0.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4835 2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3916 1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 3.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3333 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 3.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3291 3.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5538 4.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 -2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -3.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -2.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -3.0261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -3.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 -4.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9122 -3.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2827 -3.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 1.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 -2.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 1.8816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3737 4.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 3.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 4.7416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5394 5.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9340 4.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 18 1 1 1 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 13 3 1 6 0 0 0 3 50 1 0 0 0 0 21 4 1 6 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 24 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 20 11 1 6 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 28 1 6 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END $$$$ XEO00352 Diclofenac -OEChem-04222009282D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -1.5600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00353 Diphenhydramine -OEChem-04222009282D 40 41 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END $$$$ XEO00354 Doxepin -OEChem-04222010082D 42 44 0 0 0 0 0 0 0999 V2000 5.3830 3.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -2.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5342 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -0.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 -1.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 3.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -2.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -1.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 -1.0584 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 9 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 2 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 13 2 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 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ XEO00355 Edrophonium -OEChem-04222009282D 28 28 0 0 0 0 0 0 0999 V2000 2.0000 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M CHG 1 2 1 M END $$$$ XEO00356 Enalapril -OEChem-04222010132D 55 56 0 1 0 0 0 0 0999 V2000 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2242 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 2.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5570 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 13 7 1 1 0 0 0 15 7 1 1 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 1 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END $$$$ XEO00357 Ethambutol -OEChem-04222009392D 38 37 0 1 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3700 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 7.2656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 1.1423 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 9.0666 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 37 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 5 3 1 1 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 6 4 1 1 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END $$$$ XEO00358 Fluoxetine -OEChem-04222009292D 40 41 0 1 0 0 0 0 0999 V2000 7.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 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 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 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 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.7250 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 6.8671 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0600 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 7.7331 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.4400 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 1.6900 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 18 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 21 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END $$$$ XEO00359 Fluvastatin -OEChem-04222010062D 56 58 0 1 0 0 0 0 0999 V2000 5.9209 4.0355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -4.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -3.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2619 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -2.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -3.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -3.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -3.1395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -2.6607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 -1.9262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -0.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -2.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -2.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -3.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 3.3402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8819 -4.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 18 2 1 1 0 0 0 2 54 1 0 0 0 0 21 3 1 1 0 0 0 3 55 1 0 0 0 0 4 30 1 0 0 0 0 4 56 1 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 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 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END $$$$ XEO00360 Fluvoxamine -OEChem-04222010132D 43 43 0 0 0 0 0 0 0999 V2000 6.1350 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.7500 0.0000 N 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 6.0010 -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 5.1350 -0.2500 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 6.8671 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 11 2 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ XEO00361 Gemcitabine -OEChem-04222009582D 29 30 0 1 0 0 0 0 0999 V2000 6.2068 -1.5947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -0.4766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 3.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2558 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4467 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3590 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 2.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -2.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 10 4 1 6 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 13 7 1 1 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 1 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO00362 Hydralazine -OEChem-04222009292D 20 21 0 0 0 0 0 0 0999 V2000 4.6660 -0.9573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 11 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO00363 Leucovorin -OEChem-04222010222D 57 59 0 1 0 0 0 0 0999 V2000 13.8116 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8232 3.2726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7292 1.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5933 3.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.7379 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1972 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8232 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7292 2.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 3.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 2.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2650 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5910 3.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1315 2.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 31 2 0 0 0 0 4 33 1 0 0 0 0 4 56 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 57 1 0 0 0 0 7 34 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 41 1 0 0 0 0 11 19 1 0 0 0 0 11 23 2 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 12 43 1 0 0 0 0 24 13 1 1 0 0 0 13 31 1 0 0 0 0 13 51 1 0 0 0 0 14 23 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 17 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 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 46 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END $$$$ XEO00364 Losartan -OEChem-04222009302D 53 56 0 0 0 0 0 0 0999 V2000 2.0000 0.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 2.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9643 1.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5824 1.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2734 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2734 2.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5431 -3.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -0.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -0.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -0.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 1.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 1.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -2.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3259 -2.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -1.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 2.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 2.9932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -0.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -1.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 1.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -3.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -3.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 -3.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 3.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 -0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 -1.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 3.0348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 29 2 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ XEO00365 Metformin -OEChem-04222009302D 20 19 0 0 0 0 0 0 0999 V2000 6.0010 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO00366 Methotrexate -OEChem-04222010032D 55 57 0 1 0 0 0 0 0999 V2000 15.5875 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.7496 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.9914 0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 3.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -0.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8516 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2593 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6709 2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 -2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 -1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 2.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0509 2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 51 1 0 0 0 0 5 28 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 14 7 1 6 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 8 30 2 0 0 0 0 9 29 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 10 33 2 0 0 0 0 11 32 2 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 33 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$ XEO00367 Metoprolol -OEChem-04222009302D 44 44 0 1 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 3.7320 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.0600 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 6.9501 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 5 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 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 M END $$$$ XEO00368 Montelukast -OEChem-04222010112D 77 81 0 1 0 0 0 0 0999 V2000 2.0000 -1.7742 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.7885 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9224 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6904 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6904 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0564 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9224 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6904 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6904 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7980 -3.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2730 -2.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1078 -2.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5827 -3.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7229 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9258 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4549 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6579 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3803 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9817 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3254 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6704 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0689 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0554 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8613 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0554 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2273 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0004 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1534 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1534 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3804 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2273 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5933 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 53 1 0 0 0 0 4 12 2 0 0 0 0 5 23 1 0 0 0 0 5 71 1 0 0 0 0 6 33 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 2 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 69 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 41 77 1 0 0 0 0 M END $$$$ XEO00369 Naltrexone -OEChem-04222010132D 48 53 0 1 0 0 0 0 0999 V2000 2.2314 -0.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -2.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.2611 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6897 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5133 -1.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3370 -0.7855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2392 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 -2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 -1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 -1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 0.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -2.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 -2.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 -1.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -2.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3916 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1196 -0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 -0.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -2.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 7 2 1 1 0 0 0 2 45 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 6 0 0 0 9 19 1 0 0 0 0 9 27 1 1 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ XEO00370 Nebivolol -OEChem-04222010002D 54 57 0 1 0 0 0 0 0999 V2000 15.9885 1.6618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3961 0.1377 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7263 -0.3623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2622 -0.3623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5923 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2183 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2183 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 -0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1893 -0.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 -0.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3803 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9817 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 1.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2588 0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8569 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0598 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 2.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2111 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2111 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6601 -0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.1952 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 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END $$$$ XEO00371 Pamidronate -OEChem-04222009312D 24 23 0 0 0 0 0 0 0999 V2000 5.1350 -0.3021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 1.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 1.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 0.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 -0.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 0.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 1.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -1.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 2.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 1.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END $$$$ XEO00372 Panobinostat -OEChem-04222010152D 49 51 0 0 0 0 0 0 0999 V2000 9.1206 4.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0776 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.7885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 4.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4778 3.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7884 4.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -2.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -2.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -0.6103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -4.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 -3.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -1.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.9529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9598 -0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 0.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4631 1.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 2.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0852 3.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 2.6813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1810 3.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 5.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 5 1 0 0 0 0 2 49 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 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 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ XEO00373 Pantoprazole -OEChem-04222009312D 41 43 0 1 0 0 0 0 0999 V2000 8.8600 0.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -0.8660 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 10.8600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3600 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 1.7320 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 13.3600 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7774 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 1.3940 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 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1700 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3969 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1700 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3230 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3600 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3600 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END $$$$ XEO00374 Pazopanib -OEChem-04222010172D 54 57 0 0 0 0 0 0 0999 V2000 3.7320 2.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3241 -2.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -2.9597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7404 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0511 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6404 -0.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2437 0.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4618 -0.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 12 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 7 47 1 0 0 0 0 8 19 2 0 0 0 0 8 28 1 0 0 0 0 9 28 2 0 0 0 0 9 31 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END $$$$ XEO00375 Piperacillin -OEChem-04222009572D 63 66 0 1 0 0 0 0 0999 V2000 9.2365 -1.5988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -3.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -4.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -4.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 1.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -2.9078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -1.1951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 0.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 1.8960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 3.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -3.2168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 -1.9037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -4.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 -0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9329 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0097 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -2.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4977 4.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 5.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 -2.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -2.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -1.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -3.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -2.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -0.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -0.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -5.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 0.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -2.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 2.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 4.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 3.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0591 4.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 5.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 5.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 5.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 48 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 33 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 17 10 1 1 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 23 11 1 1 0 0 0 11 25 1 0 0 0 0 11 49 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 12 30 1 0 0 0 0 13 29 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 6 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 6 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 31 35 2 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END $$$$ XEO00376 Pitavastatin -OEChem-04222010122D 55 58 0 1 0 0 0 0 0999 V2000 4.6660 3.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9061 -2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -1.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5058 -1.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 -0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3297 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 -0.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 18 2 1 1 0 0 0 2 53 1 0 0 0 0 22 3 1 1 0 0 0 3 54 1 0 0 0 0 4 31 1 0 0 0 0 4 55 1 0 0 0 0 5 31 2 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 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 17 2 0 0 0 0 15 37 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 23 1 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 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END $$$$ XEO00377 Pravastatin -OEChem-04222009572D 66 67 0 1 0 0 0 0 0999 V2000 3.7320 1.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -2.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -4.0372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -4.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4920 2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 2.0371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4804 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 4.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.5074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1893 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1777 -2.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.4629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0379 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 -3.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 2.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 0.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 1.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 2.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -0.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 -1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4080 -0.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6444 -1.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 -1.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -2.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 -1.9472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 -4.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 23 1 0 0 0 0 15 2 1 6 0 0 0 2 51 1 0 0 0 0 21 3 1 6 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 24 5 1 6 0 0 0 5 62 1 0 0 0 0 6 30 1 0 0 0 0 6 66 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 6 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END $$$$ XEO00378 Rabeprazole -OEChem-04222009322D 46 48 0 1 0 0 0 0 0999 V2000 6.2619 1.4680 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.7619 -1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -2.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -2.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -0.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -2.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -2.6066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 -1.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -1.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 2.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -3.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3819 -2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -2.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 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 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END $$$$ XEO00379 Ranitidine -OEChem-04222010092D 43 43 0 0 0 0 0 0 0999 V2000 8.0337 -0.7098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0615 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1590 1.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 -0.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -0.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.3705 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2970 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3459 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -1.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9912 -1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8322 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0059 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7855 -1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4013 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -1.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6724 0.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 0.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7996 -1.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5808 -1.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1827 -0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4386 0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7033 0.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2257 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -1.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 1.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 2.0726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M CHG 2 3 -1 8 1 M END $$$$ XEO00380 Rosiglitazone -OEChem-04222010002D 44 46 0 1 0 0 0 0 0999 V2000 6.3776 3.4588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 4.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6344 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5468 5.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 4.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 4.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 3.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 5.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 19 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 22 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END $$$$ XEO00381 Saxagliptin -OEChem-04222010172D 48 52 0 1 0 0 0 0 0999 V2000 3.6730 2.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 0.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -1.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.1464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9819 -0.2887 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5092 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -0.5607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8770 -0.8525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3310 -1.7436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8761 -0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -0.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -1.9967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8419 -2.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 0.5024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -0.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 1.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 1.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -0.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -1.0951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 1.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 1.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 0.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 0.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -0.9255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8324 -0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 -2.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4468 -1.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 -0.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 -2.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 -2.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -1.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 2.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 -1.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -1.6871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 16 4 1 1 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 23 3 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 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 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 6 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 1 0 0 0 22 45 1 0 0 0 0 M END $$$$ XEO00382 Sunitinib -OEChem-04222010132D 56 58 0 0 0 0 0 0 0999 V2000 2.0000 -1.4372 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5992 2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2029 2.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 -1.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8843 0.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.2419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5325 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5547 1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 -0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1807 1.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8956 3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3552 -1.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8511 2.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5660 3.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2993 0.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0577 1.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7880 2.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0295 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 -1.7626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9475 1.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7059 1.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5147 3.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3476 2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 -0.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0749 0.2733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 1.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 0.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1020 -1.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9211 -1.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 -0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3112 2.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2668 3.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3911 3.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0260 3.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9816 4.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1060 4.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 16 2 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 26 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 27 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 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END $$$$ XEO00383 Tamoxifen -OEChem-04222010092D 78 79 0 0 0 0 0 0 0999 V2000 10.5390 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 4.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 6.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 4.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 1.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4050 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 5.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1371 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 9.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 9.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 4.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 6.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 6.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 10.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 9.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 8.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 3.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 3.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6740 7.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2711 10.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6740 9.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1870 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4270 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2509 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6309 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 7.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 67 1 0 0 0 0 3 29 1 0 0 0 0 3 76 1 0 0 0 0 4 29 2 0 0 0 0 5 36 1 0 0 0 0 5 77 1 0 0 0 0 6 37 1 0 0 0 0 6 78 1 0 0 0 0 7 36 2 0 0 0 0 8 37 2 0 0 0 0 9 31 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 36 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 37 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 27 1 0 0 0 0 19 48 1 0 0 0 0 20 28 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 32 1 0 0 0 0 23 53 1 0 0 0 0 24 33 2 0 0 0 0 24 54 1 0 0 0 0 25 34 1 0 0 0 0 25 55 1 0 0 0 0 26 35 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 38 2 0 0 0 0 32 63 1 0 0 0 0 33 38 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 65 1 0 0 0 0 35 39 1 0 0 0 0 35 66 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END $$$$ XEO00384 Tenofovir -OEChem-04222010072D 33 34 0 1 0 0 0 0 0999 V2000 7.5673 -2.6502 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -3.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -2.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.5429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 -0.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 0.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -1.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -3.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6456 -1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 17 1 0 0 0 0 11 2 1 1 0 0 0 2 17 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 18 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 14 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 15 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 18 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00385 Tranylcypromine -OEChem-04222009542D 21 22 0 1 0 0 0 0 0999 V2000 4.2320 1.8730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 1.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 1.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 1.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 1 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END $$$$ XEO00386 Trifluoperazine -OEChem-04222009332D 52 55 0 0 0 0 0 0 0999 V2000 6.3301 -3.2327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -0.7052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3636 -2.0726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 -0.3444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -3.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -1.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END $$$$ XEO00387 Verapamil -OEChem-04222009272D 71 72 0 1 0 0 0 0 0999 V2000 2.8660 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9904 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 1.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 2.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5611 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7181 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1350 3.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9081 4.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0611 4.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END $$$$ XEO00388 Hydrogen peroxide -OEChem-04222009252D 4 3 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$ XEO00389 Benzoyl peroxide -OEChem-04222009352D 28 29 0 0 0 0 0 0 0999 V2000 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00390 Triamcinolone acetonide -OEChem-04222009342D 62 66 0 1 0 0 0 0 0999 V2000 5.9499 1.6551 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0594 -1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 2.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7828 0.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4739 -0.7845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6079 -0.2845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.7155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6718 -1.8594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7140 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2632 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7624 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2415 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 -1.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 -2.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 -2.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 0.6078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 0.7524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 2.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0108 2.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4525 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2453 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 -3.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0719 -3.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2996 -2.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3699 -2.4248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8480 -1.6898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -1.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 3.5117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 -0.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 16 4 1 1 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 1 0 0 0 11 13 1 0 0 0 0 11 22 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 1 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 17 23 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END $$$$ XEO00391 Boniva -OEChem-04222009582D 42 41 0 1 0 0 0 0 0999 V2000 5.1432 -2.1168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -3.1168 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -3.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -1.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -3.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -1.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 -4.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -0.1232 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2772 -2.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 4.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -2.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -0.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 1.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 1.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 0.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 2.2772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 3.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 0.1174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -4.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 3.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2632 -2.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -3.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 4.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 4.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 4.2245 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 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 33 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 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 $$$$ XEO00392 Vincristine -OEChem-04222009342D 116124 0 1 0 0 0 0 0999 V2000 6.8102 -4.6227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 -2.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -3.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 -4.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 -1.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 1.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0974 -5.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5287 0.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 0.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1930 5.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 -2.3940 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4632 -1.3934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 5.0410 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6681 1.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 -1.8937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2980 -2.5883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5869 -3.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8378 -2.0880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1266 -2.9770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5384 -0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -3.6716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2601 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -4.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1744 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -3.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8698 -3.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 -5.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 -1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 1.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 2.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1192 -5.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 2.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 2.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 3.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9131 1.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -6.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5640 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6440 3.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 4.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 3.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 4.9214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8080 5.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 4.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 5.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 2.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 3.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 1.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1924 5.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 -1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 -2.2648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 -0.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2972 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -3.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -0.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -1.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 -4.9169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 -4.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -4.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -3.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -4.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 0.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4925 -2.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -4.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -5.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -5.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 0.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5432 -0.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 1.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6001 3.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -5.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -6.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -6.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1491 -4.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0247 -4.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9788 -3.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8576 3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2554 4.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2424 4.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8948 4.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 1.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 5.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4449 5.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 5.0378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 4.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 5.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 5.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0294 1.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7647 1.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2872 2.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5336 4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2373 4.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9019 6.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 4.5692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7182 5.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5209 6.2604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6666 6.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 0.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2815 0.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 3.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 2.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 1 37 1 0 0 0 0 19 2 1 6 0 0 0 2 75 1 0 0 0 0 3 29 1 0 0 0 0 3 43 1 0 0 0 0 4 29 2 0 0 0 0 5 33 2 0 0 0 0 6 35 1 0 0 0 0 6 52 1 0 0 0 0 7 37 2 0 0 0 0 8 41 1 0 0 0 0 8 58 1 0 0 0 0 9 41 2 0 0 0 0 47 10 1 1 0 0 0 10106 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 12 33 1 0 0 0 0 13 45 1 0 0 0 0 13 48 1 0 0 0 0 13 50 1 0 0 0 0 14 39 1 0 0 0 0 14 53 1 0 0 0 0 14 94 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 6 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 1 0 0 0 17 21 1 0 0 0 0 17 24 1 1 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 62 1 6 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 26 1 0 0 0 0 22 30 2 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 31 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 25 28 2 0 0 0 0 25 70 1 0 0 0 0 26 32 2 0 0 0 0 27 28 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 30 34 1 0 0 0 0 30 74 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 35 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 41 1 1 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 46 2 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 83 1 1 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 47 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 46 49 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 54 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 50 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 50 99 1 0 0 0 0 50100 1 0 0 0 0 51 53 1 0 0 0 0 51 55 2 0 0 0 0 52101 1 0 0 0 0 52102 1 0 0 0 0 52103 1 0 0 0 0 53 56 2 0 0 0 0 54 57 1 0 0 0 0 54104 1 0 0 0 0 54105 1 0 0 0 0 55 59 1 0 0 0 0 55107 1 0 0 0 0 56 60 1 0 0 0 0 56108 1 0 0 0 0 57109 1 0 0 0 0 57110 1 0 0 0 0 57111 1 0 0 0 0 58112 1 0 0 0 0 58113 1 0 0 0 0 58114 1 0 0 0 0 59 60 2 0 0 0 0 59115 1 0 0 0 0 60116 1 0 0 0 0 M END $$$$ XEO00393 Dehydroepiandrosterone -OEChem-04222009332D 49 52 0 1 0 0 0 0 0999 V2000 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9329 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -2.7678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 21 2 1 1 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 6 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ XEO00394 Vinorelbine -OEChem-04222010122D 111119 0 1 0 0 0 0 0999 V2000 6.7316 -4.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 -2.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7422 -3.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 -4.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1015 1.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -5.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 0.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 0.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -2.5984 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3846 -1.5978 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5124 1.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 4.6252 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8449 -2.0981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2195 -2.7927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5083 -3.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7592 -2.2924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0480 -3.1814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4598 -1.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -3.8760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1815 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -4.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -4.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -4.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7212 -0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1482 -5.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 2.0202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0406 -5.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1602 2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 3.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3715 -6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 3.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 4.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 4.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0797 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3434 3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 3.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 5.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 4.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 4.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9054 5.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4482 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7232 6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 -1.9843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5906 -2.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 -0.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 -4.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 -1.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -1.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1990 -5.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 -4.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -4.9660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -2.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -3.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -4.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 0.5034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4140 -2.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 -1.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9254 -1.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 -0.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -0.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -4.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -5.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 -5.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1926 1.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 2.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 2.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -6.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -6.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 -6.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0705 -4.6714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9461 -4.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9002 -3.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9243 4.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 4.7777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 1.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 4.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 4.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9508 0.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6861 1.2811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2086 2.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9342 3.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5261 5.7693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 5.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 4.7897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 1.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2201 5.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4861 5.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 -0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0673 0.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4157 0.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 4.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3328 6.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6102 7.1309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 6.4083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 6 0 0 0 1 35 1 0 0 0 0 17 2 1 6 0 0 0 2 72 1 0 0 0 0 3 27 1 0 0 0 0 3 41 1 0 0 0 0 4 27 2 0 0 0 0 5 33 1 0 0 0 0 5 45 1 0 0 0 0 6 35 2 0 0 0 0 7 38 1 0 0 0 0 7 54 1 0 0 0 0 8 38 2 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 10 29 1 0 0 0 0 11 37 1 0 0 0 0 11 48 1 0 0 0 0 11 91 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 6 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 1 0 0 0 15 19 1 0 0 0 0 15 22 1 1 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 59 1 6 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 31 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 30 2 0 0 0 0 24 26 2 0 0 0 0 24 67 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 70 1 0 0 0 0 28 32 1 0 0 0 0 28 71 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 33 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 1 0 0 0 35 40 1 0 0 0 0 36 39 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 42 2 0 0 0 0 39 43 1 0 0 0 0 39 46 1 0 0 0 0 39 82 1 6 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 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 44 1 0 0 0 0 42 47 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 50 2 0 0 0 0 46 97 1 0 0 0 0 47 48 1 0 0 0 0 47 51 2 0 0 0 0 48 52 2 0 0 0 0 49 50 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 50 53 1 0 0 0 0 51 55 1 0 0 0 0 51100 1 0 0 0 0 52 56 1 0 0 0 0 52101 1 0 0 0 0 53 57 1 0 0 0 0 53102 1 0 0 0 0 53103 1 0 0 0 0 54104 1 0 0 0 0 54105 1 0 0 0 0 54106 1 0 0 0 0 55 56 2 0 0 0 0 55107 1 0 0 0 0 56108 1 0 0 0 0 57109 1 0 0 0 0 57110 1 0 0 0 0 57111 1 0 0 0 0 M END $$$$ XEO00395 Potassium chloride -OEChem-04222009312D 2 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ XEO00396 Gentamicin -OEChem-04222009292D 76 78 0 1 0 0 0 0 0999 V2000 5.4641 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 1.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 4.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5382 1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 3.0287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -1.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 0.8020 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -0.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 1.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7952 2.8551 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1373 1.9154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -2.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4380 3.6211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -3.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -2.6980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 3.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6720 4.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 1.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 1.2668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 3.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -4.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -4.6729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 3.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 4.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 1.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 2.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 4.7388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 4.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 3.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 3.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 4.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 1.7877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 1.8641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 57 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 21 1 0 0 0 0 6 65 1 0 0 0 0 7 23 1 0 0 0 0 7 66 1 0 0 0 0 8 16 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 17 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 10 62 1 0 0 0 0 11 24 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 29 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 M END $$$$ XEO00397 Sodium nitrite -OEChem-04222010192D 4 2 0 0 0 0 0 0 0999 V2000 2.0000 0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ XEO00398 Nitroprusside -OEChem-04222010172D 15 6 0 0 0 0 0 0 0999 V2000 3.7320 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 6 11 3 0 0 0 0 7 12 3 0 0 0 0 8 13 3 0 0 0 0 9 14 3 0 0 0 0 10 15 3 0 0 0 0 M CHG 8 1 4 2 1 3 1 5 -1 11 -1 12 -1 13 -1 14 -1 M CHG 1 15 -1 M END $$$$ XEO00399 Pyrithione zinc -OEChem-04222009562D 25 24 0 0 0 0 0 0 0999 V2000 5.4641 0.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 7 1 2 2 -1 3 -1 4 -1 5 -1 6 1 7 1 M END $$$$ XEO00400 Warfarin -OEChem-04222010202D 39 41 0 1 0 0 0 0 0999 V2000 4.6660 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 2.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -2.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 16 22 1 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 21 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 M END $$$$ XEO00401 Beta carotene -OEChem-04222010102D 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 $$$$ XEO00402 Digitoxin -OEChem-04222010052D 118125 0 1 0 0 0 0 0999 V2000 18.3182 -1.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5591 3.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3186 3.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3144 -0.3888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4503 -0.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5823 -0.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3105 0.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6743 -0.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6703 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5785 0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4426 1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2556 0.9196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4704 -1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2618 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5744 -2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8423 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7453 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7370 -2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3067 1.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6782 0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7994 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5626 1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9731 2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5130 2.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5108 3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -0.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.9619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1913 -1.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3168 0.0324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6768 -2.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3642 1.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9683 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8393 1.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0422 1.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8677 1.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6906 -2.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0791 -1.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0129 -1.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8003 -0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1789 -2.9422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9771 -2.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3047 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3015 0.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1517 0.1229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3535 0.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3415 -2.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1398 -2.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9267 1.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3043 2.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6867 1.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2981 0.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6805 0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0582 0.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5926 -0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1882 -0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2589 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 -1.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5114 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5132 2.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0153 1.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -2.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -1.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.0695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -2.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 1 0 0 0 1 84 1 0 0 0 0 32 2 1 1 0 0 0 36 2 1 1 0 0 0 3 34 1 0 0 0 0 3 37 1 0 0 0 0 4 36 1 0 0 0 0 4 40 1 0 0 0 0 5 37 2 0 0 0 0 39 6 1 6 0 0 0 6 97 1 0 0 0 0 41 7 1 6 0 0 0 43 7 1 1 0 0 0 8 43 1 0 0 0 0 8 46 1 0 0 0 0 47 9 1 6 0 0 0 49 9 1 6 0 0 0 45 10 1 6 0 0 0 10107 1 0 0 0 0 11 49 1 0 0 0 0 11 52 1 0 0 0 0 51 12 1 1 0 0 0 12117 1 0 0 0 0 53 13 1 1 0 0 0 13118 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 55 1 1 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 56 1 6 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 1 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 30 1 1 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 19 57 1 1 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 26 1 0 0 0 0 22 33 1 1 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 31 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 32 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 32 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 37 1 0 0 0 0 35 87 1 0 0 0 0 36 38 1 0 0 0 0 36 88 1 0 0 0 0 38 39 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 41 1 0 0 0 0 39 91 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 1 0 0 0 40 92 1 0 0 0 0 41 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 43 44 1 0 0 0 0 43 98 1 0 0 0 0 44 45 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45 47 1 0 0 0 0 45101 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 1 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 48105 1 0 0 0 0 48106 1 0 0 0 0 49 50 1 0 0 0 0 49108 1 0 0 0 0 50 51 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 51 53 1 0 0 0 0 51111 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 6 0 0 0 52112 1 0 0 0 0 53113 1 0 0 0 0 54114 1 0 0 0 0 54115 1 0 0 0 0 54116 1 0 0 0 0 M END $$$$ XEO00403 Dydrogesterone -OEChem-04222009372D 51 54 0 1 0 0 0 0 0999 V2000 7.9821 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -2.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -3.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7563 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2351 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5006 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 6 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 1 0 0 0 7 12 1 0 0 0 0 7 17 1 1 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ XEO00404 Folic acid -OEChem-04222010222D 51 53 0 1 0 0 0 0 0999 V2000 15.5875 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 -3.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8439 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.7496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 3.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 -0.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8516 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7157 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2593 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7234 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7118 -2.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8579 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2414 -1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3259 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9300 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 -0.8771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 2.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 2.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1256 0.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5735 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 49 1 0 0 0 0 5 26 2 0 0 0 0 6 31 2 0 0 0 0 14 7 1 6 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 43 1 0 0 0 0 9 27 1 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 10 30 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 48 1 0 0 0 0 12 30 1 0 0 0 0 12 32 2 0 0 0 0 13 32 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 26 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 46 1 0 0 0 0 M END $$$$ XEO00405 Niclosamide -OEChem-04222009312D 29 30 0 0 0 0 0 0 0999 V2000 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00406 Testosterone undecanoate -OEChem-04222009592D 81 84 0 1 0 0 0 0 0999 V2000 8.6500 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -3.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -2.0735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -3.5735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -3.0735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -3.5803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -3.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -4.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -2.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -3.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -5.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 1.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4960 2.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8066 3.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7851 4.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0958 4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0743 5.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -3.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -3.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -2.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -2.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -3.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -3.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -5.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -4.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -1.0735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -5.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -5.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -2.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.5342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -2.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -1.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -2.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -2.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -3.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.7917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 0.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 0.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 -0.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 0.4574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2274 1.0818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 1.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4969 3.2716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9037 2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5165 2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1098 2.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7861 4.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1928 3.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 3.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3990 3.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0752 5.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4820 5.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2022 4.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6810 5.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9465 5.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 6 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 6 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 31 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END $$$$ XEO00407 Cupric chloride -OEChem-04222009552D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END $$$$ XEO00408 Zinc acetate -OEChem-04222009382D 15 12 0 0 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M CHG 3 1 2 2 -1 3 -1 M END $$$$ XEO00409 Semaxanib -OEChem-04222010132D 32 34 0 0 0 0 0 0 0999 V2000 6.2619 -1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 0.1175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3701 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4892 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 -0.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 2.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 2.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 3.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 2.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 -0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 -0.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ XEO00410 Phenobarbital -OEChem-04222009312D 29 30 0 0 0 0 0 0 0999 V2000 5.4641 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 3.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO00411 Avobenzone -OEChem-04222009572D 45 46 0 0 0 0 0 0 0999 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 O 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 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 34 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 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END $$$$ XEO00412 Cefadroxil -OEChem-04222009572D 42 44 0 1 0 0 0 0 0999 V2000 3.7320 -1.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 1.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 -0.0159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8499 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -2.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6064 -0.5296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6064 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 -1.6899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9506 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2114 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6562 -2.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1778 -0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6227 -1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8835 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 -1.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 -1.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 -2.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7739 -0.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4945 -2.7401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3395 0.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0602 -2.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2874 -1.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 25 1 0 0 0 0 6 42 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 11 8 1 1 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 19 9 1 1 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 6 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ XEO00413 Cilastatin -OEChem-04222010142D 50 50 0 1 0 0 0 0 0999 V2000 6.3660 1.7136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -5.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -4.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -5.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 5.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 4.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -3.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 3.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -4.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 2.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 3.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8660 4.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -3.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -3.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.8486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -6.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -6.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -5.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -2.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 -2.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 -0.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -0.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 0.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 1.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 -4.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 2.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 2.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 3.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 2.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 5.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 18 2 0 0 0 0 5 24 1 0 0 0 0 5 50 1 0 0 0 0 6 24 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 23 8 1 6 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 6 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ XEO00414 Ethoxzolamide -OEChem-04222009292D 26 27 0 0 0 0 0 0 0999 V2000 8.8600 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8600 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00415 Meclofenamic acid -OEChem-04222009302D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO00416 Menthol -OEChem-04222009262D 31 31 0 1 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 M END $$$$ XEO00417 Methylene blue -OEChem-04222009342D 39 40 0 0 0 0 0 0 0999 V2000 4.6815 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.9362 5.2019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4663 5.2261 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4061 5.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 3.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 4.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6022 4.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 4.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 5.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 5.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 3.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6022 3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3343 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 6.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 6.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6890 5.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 5.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6890 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1380 3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 3.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 4.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8724 4.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6422 5.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0825 6.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 6.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8425 6.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 5.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 4.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 6.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 6.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 6.2285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 21 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 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO00418 Nandrolone decanoate -OEChem-04222009372D 75 78 0 1 0 0 0 0 0999 V2000 8.6500 -0.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2963 -1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 -1.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -3.4704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.6657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -3.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -3.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 -2.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -4.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -5.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -4.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -2.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -3.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -5.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -4.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 2.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4960 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8066 3.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7851 4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0958 5.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -3.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -2.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -0.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -0.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -1.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -3.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -3.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -2.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -2.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.8851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -5.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -4.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -0.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -0.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -5.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -5.5125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -2.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -2.8558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -3.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -5.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 1.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 0.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 0.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 0.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 2.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 1.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2274 1.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 1.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4969 3.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9037 2.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5165 2.3416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1098 2.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7861 4.5315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1928 3.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8057 3.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3990 4.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6851 4.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2884 5.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5065 5.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 6 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 1 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 6 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 1 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 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 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 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 M END $$$$ XEO00419 Niacinamide -OEChem-04222009252D 15 15 0 0 0 0 0 0 0999 V2000 2.0000 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 M END $$$$ XEO00420 Pargyline -OEChem-04222009312D 25 25 0 1 0 0 0 0 0999 V2000 3.7320 0.5950 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 3 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ XEO00421 Aemcolo -OEChem-04222010142D 97100 0 1 0 0 0 0 0999 V2000 6.4547 -2.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 1.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -2.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4338 -1.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9068 0.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 -2.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8236 -1.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 3.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1954 0.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 3.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 1.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 1.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -0.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5384 -0.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1772 -1.5508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7083 -0.4323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1584 -1.3581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7762 0.5654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5876 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -1.9157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9461 1.1230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7271 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -3.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7166 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5017 -0.2204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0221 -3.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -4.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5129 -0.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4721 -0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 3.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1698 2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 2.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 2.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 2.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0358 2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 4.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -0.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -2.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1194 -0.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 0.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 0.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 0.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 0.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 -2.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 0.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -0.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 -1.2334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3230 -1.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 -0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -1.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 2.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 1.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 0.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9286 -0.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 1.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 2.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7674 -2.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 2.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -3.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 -4.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5649 -3.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 -4.3649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 -4.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 -4.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3224 -1.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0737 -0.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6218 0.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 4.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3458 2.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5727 3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7258 3.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 1.0216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 1.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 4.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 4.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 4.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8047 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 4.1929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 1 28 1 0 0 0 0 15 2 1 6 0 0 0 2 68 1 0 0 0 0 19 3 1 6 0 0 0 3 73 1 0 0 0 0 21 4 1 6 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 6 36 1 0 0 0 0 7 28 2 0 0 0 0 8 35 2 0 0 0 0 9 42 1 0 0 0 0 9 95 1 0 0 0 0 10 43 1 0 0 0 0 10 96 1 0 0 0 0 11 44 1 0 0 0 0 11 97 1 0 0 0 0 12 49 2 0 0 0 0 13 46 1 0 0 0 0 13 49 1 0 0 0 0 13 91 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 1 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 6 0 0 0 17 54 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 6 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 26 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 1 0 0 0 22 27 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 29 2 0 0 0 0 26 72 1 0 0 0 0 27 30 2 0 0 0 0 27 74 1 0 0 0 0 28 33 1 0 0 0 0 29 75 1 0 0 0 0 30 39 1 0 0 0 0 30 76 1 0 0 0 0 31 35 1 0 0 0 0 31 38 1 1 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 43 2 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 45 2 0 0 0 0 39 86 1 0 0 0 0 40 42 2 0 0 0 0 40 47 1 0 0 0 0 41 42 1 0 0 0 0 41 44 2 0 0 0 0 43 48 1 0 0 0 0 44 46 1 0 0 0 0 45 49 1 0 0 0 0 45 50 1 0 0 0 0 46 48 2 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 90 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 M END $$$$ XEO00422 Sodium fluoride F-18 -OEChem-04222010192D 2 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 F -1 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M ISO 1 2 18 M END $$$$ XEO00423 Sulfamethazine -OEChem-04222009322D 33 34 0 0 0 0 0 0 0999 V2000 3.0000 0.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO00424 Sulfonamide -OEChem-04222009322D 19 19 0 0 0 0 0 0 0999 V2000 3.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ XEO00425 Titanium dioxide -OEChem-04222009562D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 M END $$$$ XEO00426 Undecylenic acid -OEChem-04222009332D 33 32 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 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 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 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 11.1972 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 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 11.1972 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 33 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 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 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 M END $$$$ XEO00427 Vardenafil dihydrochloride -OEChem-04222010222D 70 71 0 0 0 0 0 0 0999 V2000 10.0842 4.0794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0842 6.5778 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 5.0369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 5.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 5.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 9.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 10.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 8.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 9.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 7.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4800 8.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 6.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 9.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 7.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 6.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 9.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 6.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 10.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 5.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 10.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 4.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 3.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 3.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 4.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 7.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 9.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 6.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 6.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 6.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2061 7.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 10.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 10.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 10.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 9.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 8.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 5.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 5.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0855 5.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 10.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 11.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0842 4.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0842 6.5778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 69 1 0 0 0 0 2 70 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 6 24 1 0 0 0 0 6 34 1 0 0 0 0 7 31 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 26 1 0 0 0 0 11 31 1 0 0 0 0 11 53 1 0 0 0 0 12 26 2 0 0 0 0 13 28 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 22 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 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 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 25 52 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END $$$$ XEO00428 Menadione -OEChem-04222009302D 21 22 0 0 0 0 0 0 0999 V2000 3.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO00429 Pyrantel -OEChem-04222010082D 28 29 0 0 0 0 0 0 0999 V2000 6.4347 -1.3933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 2.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 2.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 0.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -0.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -2.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO00430 Hydroquinone -OEChem-04222009252D 14 14 0 0 0 0 0 0 0999 V2000 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO00431 Proguanil -OEChem-04222010142D 33 33 0 0 0 0 0 0 0999 V2000 2.8660 -3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ XEO00432 Desogestrel -OEChem-04222009572D 53 56 0 1 0 0 0 0 0999 V2000 7.1640 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.6286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5251 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7931 -0.3714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4714 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4714 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6752 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 -0.2862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1357 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5796 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5936 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 1 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 6 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 1 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 6 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 1 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 3 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ XEO00433 Dienogest -OEChem-04222010002D 48 51 0 1 0 0 0 0 0999 V2000 8.0319 1.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.2238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4969 2.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7041 2.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 43 1 0 0 0 0 2 23 2 0 0 0 0 3 20 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 6 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ XEO00434 Manganese chloride -OEChem-04222010192D 6 2 0 0 0 0 0 0 0999 V2000 0.8660 0.0000 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 1.7320 0.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.5000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M CHG 3 1 2 2 -1 3 -1 M END $$$$ XEO00435 Urethane -OEChem-04222009332D 13 12 0 0 0 0 0 0 0999 V2000 4.2690 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO00436 Mibefradil -OEChem-04222009582D 74 77 0 1 0 0 0 0 0999 V2000 13.4601 3.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 4.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 4.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.6714 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0752 -1.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 2.4035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9300 1.9035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0640 3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9300 0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9300 3.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7960 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6899 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6899 3.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5960 2.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5960 3.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4669 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8519 3.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4534 3.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4669 1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4563 0.9269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1466 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 4.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 4.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 1.7495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1060 0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7540 0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5270 0.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6828 1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6828 4.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1317 2.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1716 1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 0.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 -0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -0.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 3.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 2.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 0.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -0.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 4.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 4.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 3.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 8 2 1 6 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 6 67 1 0 0 0 0 7 29 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 6 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 M END $$$$ XEO00437 Penicillin G -OEChem-04222009332D 41 43 0 1 0 0 0 0 0999 V2000 9.2365 1.2974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 0.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -0.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 1.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 0.9884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -0.3207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 0.9925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -1.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 1.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 1.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 0.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 1.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -0.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -0.4639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 0.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 2.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -2.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 2.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 2.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 3.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 2.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 1.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 11 7 1 1 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 6 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 6 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END $$$$ XEO00438 Benidipine -OEChem-04222010082D 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 $$$$ XEO00439 Daidzein -OEChem-04222010112D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 1.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00440 Roxithromycin -OEChem-04222010152D 134136 0 1 0 0 0 0 0999 V2000 6.3301 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -0.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1870 3.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -1.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7570 -1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -3.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 2.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -3.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 -5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 3.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 3.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8468 2.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7859 3.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 1.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -5.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -6.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -6.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -6.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.2237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.7237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 25 1 1 1 0 0 0 21 2 1 1 0 0 0 26 2 1 6 0 0 0 20 3 1 6 0 0 0 3 86 1 0 0 0 0 4 25 1 0 0 0 0 4 40 1 0 0 0 0 5 26 1 0 0 0 0 5 39 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 28 7 1 6 0 0 0 7 54 1 0 0 0 0 29 8 1 6 0 0 0 8110 1 0 0 0 0 34 9 1 6 0 0 0 9111 1 0 0 0 0 35 10 1 6 0 0 0 10112 1 0 0 0 0 37 11 1 6 0 0 0 11113 1 0 0 0 0 12 42 2 0 0 0 0 13 17 1 0 0 0 0 13 55 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 31 16 1 1 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 36 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 59 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 1 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 6 0 0 0 23 64 1 0 0 0 0 24 36 1 0 0 0 0 24 44 1 6 0 0 0 24 65 1 0 0 0 0 25 29 1 0 0 0 0 25 66 1 0 0 0 0 26 32 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 27 70 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 45 1 0 0 0 0 29 31 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 30 74 1 0 0 0 0 31 38 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 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 46 1 6 0 0 0 33 78 1 0 0 0 0 34 39 1 0 0 0 0 34 79 1 0 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 35 47 1 0 0 0 0 37 80 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 49 1 1 0 0 0 39 83 1 0 0 0 0 40 50 1 1 0 0 0 40 84 1 0 0 0 0 41 48 1 1 0 0 0 41 85 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48 53 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 49104 1 0 0 0 0 49105 1 0 0 0 0 49106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 51114 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 52117 1 0 0 0 0 52118 1 0 0 0 0 52119 1 0 0 0 0 53120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 54123 1 0 0 0 0 54124 1 0 0 0 0 54125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56 57 1 0 0 0 0 56128 1 0 0 0 0 56129 1 0 0 0 0 57130 1 0 0 0 0 57131 1 0 0 0 0 58132 1 0 0 0 0 58133 1 0 0 0 0 58134 1 0 0 0 0 M END $$$$ XEO00441 Silybin -OEChem-04222009562D 57 61 0 1 0 0 0 0 0999 V2000 10.4645 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4722 -1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7965 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7888 1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 -0.2767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3363 -1.2767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 0.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8003 -0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6004 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1965 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2042 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0645 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9285 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0567 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6606 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4140 -1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -0.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0544 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7462 -3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7864 2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9727 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1963 0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 0.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 15 4 1 6 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 6 0 0 0 11 36 1 0 0 0 0 12 20 1 1 0 0 0 12 37 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ XEO00442 Chlorobenzene -OEChem-04222009362D 12 12 0 0 0 0 0 0 0999 V2000 2.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00443 Mecobalamin -OEChem-04222010172D 183188 0 1 0 0 0 0 0999 V2000 9.6198 4.5354 0.0000 Co 0 1 0 0 0 0 0 0 0 0 0 0 5.7014 -4.1235 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 12.7119 2.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6916 0.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8864 8.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8330 -0.7779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1780 8.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7087 10.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 2.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -4.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 -4.9325 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1136 -3.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 -7.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 -5.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 -6.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4680 5.0651 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 9.0066 3.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 6.3979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3182 3.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 5.0651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2782 -0.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1015 7.6894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2897 10.4698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1037 11.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 4.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -7.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7193 -8.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0529 4.3499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9636 4.6106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7869 3.1474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9636 5.5848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4937 2.2057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5194 2.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0203 5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9538 4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5491 3.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1368 3.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2261 3.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6763 6.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0865 1.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7287 6.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6059 1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 3.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 7.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3280 3.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 7.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4611 7.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8149 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6854 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9912 4.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4868 7.9571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4636 7.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 4.5780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0494 5.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1935 7.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7370 5.0049 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 9.4462 8.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9912 5.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4075 8.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1377 7.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8941 8.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9194 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 6.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 3.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 5.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 6.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2952 9.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3046 9.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 4.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 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0 0 9.2140 1.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5603 4.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9325 5.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0109 3.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8568 2.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0874 3.7893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5262 3.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2442 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7474 3.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0279 5.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2402 6.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6027 1.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 1.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 0.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2199 1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 2.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 1.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 1.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0734 7.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8611 6.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 1.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2189 0.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8754 7.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8840 6.9772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9192 7.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 7.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 3.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 2.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 2.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 4.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 5.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 5.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2254 9.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8373 8.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6079 7.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9942 8.4807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2071 8.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7001 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5502 2.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 9.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4661 8.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 82 28 1 1 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 85 2 0 0 0 0 29 86 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 38 1 1 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 31 39 1 1 0 0 0 32 34 1 0 0 0 0 32 93 1 6 0 0 0 33 36 1 0 0 0 0 33 41 1 1 0 0 0 33 94 1 0 0 0 0 34 35 1 0 0 0 0 34 42 1 6 0 0 0 34 95 1 0 0 0 0 35 40 1 0 0 0 0 35 43 1 0 0 0 0 35 45 1 6 0 0 0 36 44 2 0 0 0 0 37 48 1 0 0 0 0 37 96 1 0 0 0 0 37 97 1 0 0 0 0 38 98 1 0 0 0 0 38 99 1 0 0 0 0 38100 1 0 0 0 0 39101 1 0 0 0 0 39102 1 0 0 0 0 39103 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 41104 1 0 0 0 0 41105 1 0 0 0 0 42 52 1 0 0 0 0 42106 1 0 0 0 0 42107 1 0 0 0 0 43 51 1 0 0 0 0 43108 1 0 0 0 0 43109 1 0 0 0 0 44 49 1 0 0 0 0 44 55 1 0 0 0 0 45110 1 0 0 0 0 45111 1 0 0 0 0 45112 1 0 0 0 0 46 53 2 0 0 0 0 46 59 1 0 0 0 0 47 64 1 0 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 49 50 1 0 0 0 0 50 54 1 0 0 0 0 50 61 1 0 0 0 0 50 63 1 1 0 0 0 51 66 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 53 56 1 0 0 0 0 54 58 1 0 0 0 0 54 65 1 1 0 0 0 54117 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 56 57 1 0 0 0 0 56 68 1 1 0 0 0 56121 1 0 0 0 0 57 62 1 0 0 0 0 57 69 1 0 0 0 0 57 70 1 0 0 0 0 58 67 2 0 0 0 0 59122 1 0 0 0 0 59123 1 0 0 0 0 59124 1 0 0 0 0 60125 1 0 0 0 0 60126 1 0 0 0 0 60127 1 0 0 0 0 61 72 1 0 0 0 0 61128 1 0 0 0 0 61129 1 0 0 0 0 62 67 1 0 0 0 0 63130 1 0 0 0 0 63131 1 0 0 0 0 63132 1 0 0 0 0 65 71 1 0 0 0 0 65135 1 0 0 0 0 65136 1 0 0 0 0 67137 1 0 0 0 0 68 73 1 0 0 0 0 68138 1 0 0 0 0 68139 1 0 0 0 0 69142 1 0 0 0 0 69143 1 0 0 0 0 69144 1 0 0 0 0 70145 1 0 0 0 0 70146 1 0 0 0 0 70147 1 0 0 0 0 71 75 1 0 0 0 0 71148 1 0 0 0 0 71149 1 0 0 0 0 73 76 1 0 0 0 0 73150 1 0 0 0 0 73151 1 0 0 0 0 74 77 1 0 0 0 0 74155 1 0 0 0 0 74156 1 0 0 0 0 77 78 1 0 0 0 0 77159 1 0 0 0 0 78164 1 0 0 0 0 78165 1 0 0 0 0 78166 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 79167 1 0 0 0 0 80 82 1 0 0 0 0 80168 1 0 0 0 0 81 83 1 6 0 0 0 81169 1 0 0 0 0 82170 1 0 0 0 0 83171 1 0 0 0 0 83172 1 0 0 0 0 84 86 2 0 0 0 0 84 87 1 0 0 0 0 85174 1 0 0 0 0 86 88 1 0 0 0 0 87 89 2 0 0 0 0 87176 1 0 0 0 0 88 90 2 0 0 0 0 88177 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 90 92 1 0 0 0 0 91178 1 0 0 0 0 91179 1 0 0 0 0 91180 1 0 0 0 0 92181 1 0 0 0 0 92182 1 0 0 0 0 92183 1 0 0 0 0 M CHG 4 1 3 12 -1 17 -1 60 -1 M END $$$$ XEO00444 Zinc chloride -OEChem-04222009332D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END $$$$ XEO00445 Vildagliptin -OEChem-04222010152D 47 50 0 1 0 0 0 0 0999 V2000 3.6730 2.8307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 -1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -0.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 -0.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5278 -3.1407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 0.3824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9819 -0.0527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5092 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 0.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 1.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -1.1434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2136 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4711 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5801 -2.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 0.7384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 1.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 1.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -0.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -1.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -0.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 1.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 1.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 0.2905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -0.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 -0.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 3.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 0.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 -1.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 1.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6147 0.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7526 -1.1512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0499 -0.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8246 0.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 0.9863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 22 3 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 1 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END $$$$ XEO00446 Methoxychlor -OEChem-04222009302D 36 37 0 0 0 0 0 0 0999 V2000 3.3660 2.1160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.3840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 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 7.1962 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END $$$$ XEO00447 Benzoic acid -OEChem-04222009242D 15 15 0 0 0 0 0 0 0999 V2000 3.7320 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO00448 Stevioside -OEChem-04222010052D 116122 0 1 0 0 0 0 0999 V2000 6.8671 -2.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1678 4.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4778 4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 5.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0767 4.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 6.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0429 8.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -7.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3528 8.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -8.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8420 0.4035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5622 1.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2628 2.1538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2331 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5447 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2759 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 2.9548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6141 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1598 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0524 2.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3643 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2590 3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 3.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -4.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3866 5.2048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3410 5.5032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5598 6.4790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8697 6.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8241 7.1563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -6.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -7.1210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1340 7.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.1210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -7.6210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -7.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6707 0.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0092 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7346 -0.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7346 -0.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 2.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 1.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7606 -0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7606 -0.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 0.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4808 -0.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4867 2.9575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 2.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3616 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1288 0.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -2.0184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -1.5364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -0.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 -0.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6569 0.7248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6680 2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 3.3325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7322 1.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 1.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 4.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 4.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8390 3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -1.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -2.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8427 4.7848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9328 5.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -5.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6954 7.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2780 6.6728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3680 7.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -6.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6685 5.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5618 7.7738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7997 7.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6499 7.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -7.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6346 8.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -5.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -8.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -8.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -8.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8967 8.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -8.9310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 6 0 0 0 39 1 1 1 0 0 0 2 37 1 0 0 0 0 42 2 1 6 0 0 0 3 37 2 0 0 0 0 4 39 1 0 0 0 0 4 43 1 0 0 0 0 40 5 1 6 0 0 0 47 5 1 1 0 0 0 6 42 1 0 0 0 0 6 49 1 0 0 0 0 41 7 1 1 0 0 0 7 95 1 0 0 0 0 44 8 1 6 0 0 0 8 98 1 0 0 0 0 45 9 1 1 0 0 0 9101 1 0 0 0 0 10 47 1 0 0 0 0 10 54 1 0 0 0 0 11 46 1 0 0 0 0 11102 1 0 0 0 0 48 12 1 6 0 0 0 12107 1 0 0 0 0 50 13 1 1 0 0 0 13109 1 0 0 0 0 51 14 1 6 0 0 0 14110 1 0 0 0 0 52 15 1 1 0 0 0 15113 1 0 0 0 0 16 53 1 0 0 0 0 16114 1 0 0 0 0 55 17 1 6 0 0 0 17115 1 0 0 0 0 18 56 1 0 0 0 0 18116 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 6 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 57 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 21 33 1 6 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 58 1 1 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 32 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 1 0 0 0 29 37 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 38 2 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 40 1 0 0 0 0 39 85 1 0 0 0 0 40 41 1 0 0 0 0 40 86 1 0 0 0 0 41 44 1 0 0 0 0 41 87 1 0 0 0 0 42 45 1 0 0 0 0 42 88 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 1 0 0 0 43 89 1 0 0 0 0 44 90 1 0 0 0 0 45 48 1 0 0 0 0 45 91 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 47 51 1 0 0 0 0 47 94 1 0 0 0 0 48 50 1 0 0 0 0 48 96 1 0 0 0 0 49 50 1 0 0 0 0 49 53 1 6 0 0 0 49 97 1 0 0 0 0 50 99 1 0 0 0 0 51 52 1 0 0 0 0 51100 1 0 0 0 0 52 55 1 0 0 0 0 52103 1 0 0 0 0 53104 1 0 0 0 0 53105 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 1 0 0 0 54106 1 0 0 0 0 55108 1 0 0 0 0 56111 1 0 0 0 0 56112 1 0 0 0 0 M END $$$$ XEO00449 Artemisinine -OEChem-04222010162D 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 1 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 6 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 $$$$ XEO00450 Aclarubicin -OEChem-04222010072D 111117 0 1 0 0 0 0 0999 V2000 12.3923 1.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0177 -2.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5851 -3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1410 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3167 -3.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8889 1.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9359 -2.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7255 1.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5043 -1.5216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 0.0443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4922 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4162 -2.0249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 3.0443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2924 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3039 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5044 -1.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1526 0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1757 -1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 -3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.0443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0243 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9911 -0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0359 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9120 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9359 -1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8240 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8360 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6083 -4.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7486 0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7735 -2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6985 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7111 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8548 0.3532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2765 0.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8827 -0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8860 -2.3462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 2.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 3.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9251 -1.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6215 -2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1829 -2.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 1.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3978 -2.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5232 -0.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6729 -0.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4590 -0.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 4.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 5.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 5.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 4.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 2.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6743 1.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 3.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 3.5192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9884 -4.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6226 -5.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2281 -4.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7735 -2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2306 -0.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2504 -1.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2551 1.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 6 0 0 0 24 1 1 6 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 22 3 1 1 0 0 0 29 3 1 1 0 0 0 17 4 1 6 0 0 0 4 77 1 0 0 0 0 5 29 1 0 0 0 0 5 37 1 0 0 0 0 34 6 1 6 0 0 0 46 6 1 6 0 0 0 7 33 1 0 0 0 0 7 51 1 0 0 0 0 8 30 1 0 0 0 0 8 95 1 0 0 0 0 35 9 1 6 0 0 0 9 96 1 0 0 0 0 10 33 2 0 0 0 0 11 46 1 0 0 0 0 11 52 1 0 0 0 0 12 44 2 0 0 0 0 13 45 2 0 0 0 0 14 53 1 0 0 0 0 14111 1 0 0 0 0 15 55 2 0 0 0 0 21 16 1 1 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 20 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 25 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 26 1 0 0 0 0 20 33 1 1 0 0 0 20 62 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 63 1 0 0 0 0 22 27 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 27 36 1 1 0 0 0 27 68 1 0 0 0 0 28 39 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 30 38 1 0 0 0 0 31 40 1 0 0 0 0 31 72 1 0 0 0 0 32 35 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 43 1 6 0 0 0 37 81 1 0 0 0 0 38 40 2 0 0 0 0 38 44 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 45 1 0 0 0 0 41 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 44 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 46 94 1 0 0 0 0 47 48 2 0 0 0 0 47 53 1 0 0 0 0 48 54 1 0 0 0 0 49 50 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 50 55 1 0 0 0 0 50 99 1 0 0 0 0 50100 1 0 0 0 0 51101 1 0 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 52 55 1 0 0 0 0 52 58 1 1 0 0 0 52104 1 0 0 0 0 53 56 2 0 0 0 0 54 57 2 0 0 0 0 54105 1 0 0 0 0 56 57 1 0 0 0 0 56106 1 0 0 0 0 57107 1 0 0 0 0 58108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 M END $$$$ XEO00451 Huperzine A -OEChem-04222010082D 36 38 0 1 0 0 0 0 0999 V2000 2.0000 -2.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -1.6517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.4041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -0.6555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2332 0.3104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4966 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 -1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9891 -1.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -3.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 3.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 1.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6870 -1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 0.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 0.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 0.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 -1.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -2.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 2.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -2.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -1.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8286 -1.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5880 -1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1496 -0.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 -3.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 2.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 3.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9596 3.3351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 4 2 1 1 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 6 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 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 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END $$$$ XEO00452 Apatinib -OEChem-04222010172D 53 56 0 0 0 0 0 0 0999 V2000 6.3301 -1.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1601 2.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 3.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3712 3.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 2.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9974 2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6686 2.8517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 4.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 3.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9376 3.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6812 4.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9770 4.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1473 4.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 13 3 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 3 43 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 4 46 1 0 0 0 0 5 21 1 0 0 0 0 5 26 2 0 0 0 0 6 29 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 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 11 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 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 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 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ XEO00453 Asiaticoside -OEChem-04222010172D 145152 0 1 0 0 0 0 0999 V2000 21.8779 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8456 0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0774 4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.9824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3390 0.9826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2011 0.4760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1150 0.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4691 0.4893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1311 2.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3309 2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4614 -0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2330 2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0707 2.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5634 -1.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1934 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0375 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5793 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.5176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7021 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6693 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0061 2.0101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9894 0.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3236 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0996 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1343 1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5801 -2.1233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7134 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6447 -2.6730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5740 3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5740 3.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7050 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4518 -2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6485 -3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.0176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 0.9824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 1.4824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 -0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 0.9824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -3.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.5176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -3.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.5176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.5176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.0176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9306 0.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1343 2.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1174 2.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7209 1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6340 3.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8357 3.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3044 -1.4548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4010 -1.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8048 -0.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6257 -0.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4237 -0.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9875 1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1894 1.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1801 2.1485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3073 2.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2241 1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4648 1.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0577 0.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5388 1.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9762 0.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3188 -1.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4797 -0.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0900 -0.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7195 -0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7186 1.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9268 2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5501 1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1128 -1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5089 -0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1018 -1.1469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1083 -2.9840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0474 3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0505 3.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1122 3.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2661 3.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0359 3.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0950 -2.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4915 -2.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1481 -3.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9923 -2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7556 -2.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4112 2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8337 -0.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0285 -3.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6509 -4.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2685 -3.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3894 4.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.7924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36 1 1 1 0 0 0 1109 1 0 0 0 0 37 2 1 6 0 0 0 2110 1 0 0 0 0 3 44 1 0 0 0 0 3114 1 0 0 0 0 4 47 1 0 0 0 0 50 4 1 6 0 0 0 5 47 2 0 0 0 0 6 50 1 0 0 0 0 6 53 1 0 0 0 0 51 7 1 1 0 0 0 7120 1 0 0 0 0 52 8 1 6 0 0 0 8123 1 0 0 0 0 54 9 1 1 0 0 0 9124 1 0 0 0 0 10 55 1 0 0 0 0 56 10 1 1 0 0 0 11 56 1 0 0 0 0 11 59 1 0 0 0 0 57 12 1 6 0 0 0 12130 1 0 0 0 0 60 13 1 6 0 0 0 62 13 1 1 0 0 0 58 14 1 1 0 0 0 14133 1 0 0 0 0 15 61 1 0 0 0 0 15136 1 0 0 0 0 16 62 1 0 0 0 0 16 65 1 0 0 0 0 63 17 1 6 0 0 0 17143 1 0 0 0 0 64 18 1 6 0 0 0 18144 1 0 0 0 0 66 19 1 1 0 0 0 19145 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 21 68 1 6 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 22 39 1 1 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 23 40 1 6 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 69 1 6 0 0 0 25 27 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 29 1 0 0 0 0 26 38 2 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 36 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 1 0 0 0 29 33 1 0 0 0 0 29 41 1 0 0 0 0 29 74 1 1 0 0 0 30 38 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 37 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 35 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 35 1 0 0 0 0 33 42 1 0 0 0 0 33 47 1 1 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 37 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 43 1 0 0 0 0 41 48 1 1 0 0 0 41 95 1 0 0 0 0 42 46 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 46 1 0 0 0 0 43 49 1 6 0 0 0 43 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 49113 1 0 0 0 0 50 51 1 0 0 0 0 50115 1 0 0 0 0 51 52 1 0 0 0 0 51116 1 0 0 0 0 52 54 1 0 0 0 0 52117 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 6 0 0 0 53118 1 0 0 0 0 54119 1 0 0 0 0 55121 1 0 0 0 0 55122 1 0 0 0 0 56 57 1 0 0 0 0 56125 1 0 0 0 0 57 58 1 0 0 0 0 57126 1 0 0 0 0 58 60 1 0 0 0 0 58127 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 1 0 0 0 59128 1 0 0 0 0 60129 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62 63 1 0 0 0 0 62134 1 0 0 0 0 63 64 1 0 0 0 0 63135 1 0 0 0 0 64 66 1 0 0 0 0 64137 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 6 0 0 0 65138 1 0 0 0 0 66139 1 0 0 0 0 67140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 M END $$$$ XEO00454 Dihydroartemisinin -OEChem-04222010072D 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 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 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 4.7870 -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 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 1 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 $$$$ XEO00455 Tocotrienol beta -OEChem-04222010122D 72 73 0 1 0 0 0 0 0999 V2000 6.0682 -2.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -2.2638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -3.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4343 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4343 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9343 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9343 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4343 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4343 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9343 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4343 3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 -1.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 -0.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 -2.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5169 -2.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -3.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 -3.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9712 -2.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5419 -0.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -1.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7443 -1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 0.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 0.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -3.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -4.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -3.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9712 0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 0.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8973 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5419 0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8517 0.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7443 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8266 0.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5169 0.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5419 2.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8517 2.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 2.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 2.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8973 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7443 1.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 2.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5543 2.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 3.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9712 4.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1243 4.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8973 3.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 6 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END $$$$ XEO00456 Tocotrienol delta -OEChem-04222010122D 69 70 0 1 0 0 0 0 0999 V2000 6.0682 -2.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -2.2638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -3.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4343 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -2.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4343 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9343 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9343 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4343 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4343 2.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9343 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4343 3.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 -1.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 -0.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 -2.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5169 -2.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -3.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 -3.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9712 -2.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5419 -0.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -1.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7443 -1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -3.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -4.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -3.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5419 0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8517 0.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9712 0.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 0.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8973 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7443 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8266 0.5897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5169 0.9883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5419 2.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8517 2.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 2.3763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 2.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8973 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7443 1.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 2.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5543 2.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 3.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9712 4.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1243 4.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8973 3.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 6 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 16 18 1 0 0 0 0 16 20 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 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END $$$$ XEO00457 Estriol -OEChem-04222009332D 45 48 0 1 0 0 0 0 0999 V2000 9.1857 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.6425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.1425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 1.1623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.3575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 0.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 2.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7687 -0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 0.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 40 1 0 0 0 0 11 2 1 6 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 6 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 1 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END $$$$ XEO00458 Bromazepam -OEChem-04222009272D 29 31 0 0 0 0 0 0 0999 V2000 7.0444 -0.1360 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00459 Falecalcitriol -OEChem-04222010122D 74 76 0 1 0 0 0 0 0999 V2000 11.0988 4.3616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2004 3.5225 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9392 2.8827 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9206 6.0449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5378 5.4674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 5.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3488 4.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 0.8798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -0.4249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.8304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6100 5.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.9249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -5.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -1.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -1.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -1.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 1.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 1.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 1.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 2.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 3.6068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 3.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 2.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 3.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8873 4.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 70 1 0 0 0 0 33 8 1 6 0 0 0 8 73 1 0 0 0 0 34 9 1 1 0 0 0 9 74 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 1 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 6 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 6 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 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 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 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 29 64 1 0 0 0 0 29 65 1 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END $$$$ XEO00460 Zinc sulfate -OEChem-04222009552D 6 4 0 0 0 0 0 0 0999 V2000 2.0000 -1.0000 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 M CHG 3 1 2 3 -1 4 -1 M END $$$$ XEO00461 Arbutin -OEChem-04222010052D 35 36 0 1 0 0 0 0 0999 V2000 4.2690 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 27 1 0 0 0 0 9 3 1 6 0 0 0 3 28 1 0 0 0 0 12 4 1 1 0 0 0 4 14 1 0 0 0 0 10 5 1 6 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 19 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 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 1 0 0 0 11 23 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 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ XEO00462 Bambuterol -OEChem-04222009572D 55 55 0 1 0 0 0 0 0999 V2000 4.5981 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1830 0.0000 N 0 0 0 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 6.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 4.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 3.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 2.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 42 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 26 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 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 20 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ XEO00463 Berberine -OEChem-04222009272D 43 47 0 0 0 0 0 0 0999 V2000 10.8248 -2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3729 -3.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 2.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 1.0506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2730 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4070 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2730 -0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 1.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0490 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0571 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1550 -2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4028 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8745 2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7496 0.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 1.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 2.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 -1.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5824 -0.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 -1.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 -1.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2741 -3.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 -3.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 3.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 2.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.6379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.5617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M CHG 1 5 1 M END $$$$ XEO00464 Bifonazole -OEChem-04222009272D 42 45 0 1 0 0 0 0 0999 V2000 5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 3.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 6.3776 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -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 4.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 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 2.8660 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 1.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 3.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 2.7716 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 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 12 2 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 17 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 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 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END $$$$ XEO00465 Clodronic acid -OEChem-04222009552D 15 14 0 0 0 0 0 0 0999 V2000 3.4860 0.7245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -1.0075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.3585 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.6415 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 0.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 1.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 0.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -0.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 0.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 1.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO00466 Demecolcine -OEChem-04222010042D 52 54 0 1 0 0 0 0 0999 V2000 5.3788 -1.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -2.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 -2.1008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -0.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 1.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 2.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8786 1.8288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8786 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2796 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3786 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 -1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 -0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0793 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -2.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8070 -1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 2.3538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 2.0978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 2.4333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 0.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 1.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 2.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -0.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 2.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 3.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 4.0683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 3.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -2.7654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -3.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -2.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5351 -4.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3972 -3.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -3.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0781 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3646 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5358 -1.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -0.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -1.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -1.2799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 21 2 0 0 0 0 7 6 1 1 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 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 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 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 M END $$$$ XEO00467 Efonidipine -OEChem-04222010022D 83 87 0 1 0 0 0 0 0999 V2000 8.9282 3.1340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 3.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.1340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 5.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8660 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 4.6340 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9282 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9282 5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 3.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9032 4.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0359 5.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 5.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5482 5.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 6.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3082 5.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 4.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4842 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 2.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 57 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 26 29 2 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 74 1 0 0 0 0 37 41 2 0 0 0 0 37 75 1 0 0 0 0 38 43 1 0 0 0 0 38 76 1 0 0 0 0 39 44 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 45 2 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 M CHG 2 7 -1 11 1 M END $$$$ XEO00468 Fadrozole -OEChem-04222009582D 30 32 0 1 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 3.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 17 3 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 M END $$$$ XEO00469 Floxacillin -OEChem-04222009552D 47 50 0 1 0 0 0 0 0999 V2000 4.6702 -0.4948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 0.8016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 2.4144 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5346 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1819 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 3.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 -0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 1.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 2.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 0.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4825 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 -0.8164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9354 0.4968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9354 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2038 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 3.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8124 1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4564 -1.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 1.0688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 0.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9271 1.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9271 -1.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 -0.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 -0.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 1.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -3.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 2.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 3.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -1.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 1.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 27 1 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 15 10 1 1 0 0 0 10 20 1 0 0 0 0 10 40 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 M END $$$$ XEO00470 Flufenamic acid -OEChem-04222009292D 30 31 0 0 0 0 0 0 0999 V2000 2.3660 -1.8560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00471 Fluindione -OEChem-04222010002D 27 29 0 0 0 0 0 0 0999 V2000 9.2619 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO00472 Gimeracil -OEChem-04222010202D 13 13 0 0 0 0 0 0 0999 V2000 2.0000 0.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END $$$$ XEO00474 Maxacalcitol -OEChem-04222010142D 72 74 0 1 0 0 0 0 0999 V2000 7.6995 2.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 1 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 6.4103 1.2912 0.0000 C 0 0 2 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 6.9939 0.4864 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 4.5981 -0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.2417 0.0000 C 0 0 2 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 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 3.7320 -2.0136 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 -3.0136 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 2.8660 -3.5136 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 2 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 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 5.4641 -3.0136 0.0000 C 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 7.2500 1.4231 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 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 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 7.1350 1.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9896 4.0181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 3.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 2.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6025 3.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 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 10.0572 3.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8392 4.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4425 4.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 5.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 5.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 4.2765 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 12 1 1 6 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 68 1 0 0 0 0 25 3 1 6 0 0 0 3 71 1 0 0 0 0 26 4 1 1 0 0 0 4 72 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 13 1 1 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 6 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 6 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 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 24 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 M END $$$$ XEO00475 Melarsoprol -OEChem-04222009372D 37 39 0 1 0 0 0 0 0999 V2000 2.8660 1.7735 0.0000 As 0 0 3 0 0 0 0 0 0 0 0 0 3.6750 2.3613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 2.3613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 5.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.3123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3660 3.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 3.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 3.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 3.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 3.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 4.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 5.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.5365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.5365 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 14 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 22 2 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 22 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 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 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 18 2 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO00476 Perfluorobutane -OEChem-04222009372D 14 13 0 0 0 0 0 0 0999 V2000 3.2320 0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ XEO00477 Profenamine -OEChem-04222009292D 46 48 0 1 0 0 0 0 0999 V2000 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END $$$$ XEO00478 Pyruvic acid -OEChem-04222009252D 10 9 0 0 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO00479 Raltitrexed -OEChem-04222010222D 54 56 0 1 0 0 0 0 0999 V2000 8.3055 0.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 0.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 -2.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4827 -0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 2.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0847 0.8084 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0596 -0.7480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3488 0.8359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4827 2.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 -0.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9526 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8167 0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6167 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7228 0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8167 1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6167 1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6443 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0808 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1199 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7228 2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4827 0.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3488 1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2148 2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5559 -0.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3530 -0.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 0.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7299 -0.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 0.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -0.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3140 -1.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2810 2.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7008 1.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0784 2.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4608 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -1.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7299 2.9905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8925 -1.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8857 0.5259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5248 1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7517 2.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9048 2.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 28 2 0 0 0 0 5 29 2 0 0 0 0 6 31 1 0 0 0 0 6 54 1 0 0 0 0 7 31 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 12 9 1 6 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 49 1 0 0 0 0 11 21 1 0 0 0 0 11 30 2 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 25 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 38 1 0 0 0 0 19 31 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 30 32 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END $$$$ XEO00480 Raubasine -OEChem-04222010052D 50 54 0 1 0 0 0 0 0999 V2000 9.7248 -0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5124 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 0.9273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6200 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2962 1.3731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6028 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 0.7181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3181 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9393 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8784 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9893 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5076 1.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4516 1.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5766 1.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1881 -1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 21 2 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 12 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 1 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 6 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 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 18 1 6 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 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 M END $$$$ XEO00481 Rotenone -OEChem-04222009352D 51 55 0 1 0 0 0 0 0999 V2000 4.7340 -0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 1.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -3.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 3.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 5.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 0.8556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7340 0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8680 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 0.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -2.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -3.8236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9860 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 -4.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7584 3.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 4.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -5.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 -4.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 5.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 1.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 -0.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 0.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 0.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -3.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -2.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 -4.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -0.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -2.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 3.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -5.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -6.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 -5.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 -5.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 -4.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 5.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 5.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 5.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 6.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 6 0 0 0 8 12 1 0 0 0 0 8 31 1 6 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 18 1 0 0 0 0 10 20 2 0 0 0 0 11 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 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 6 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END $$$$ XEO00482 Sarpogrelate -OEChem-04222009322D 62 63 0 1 0 0 0 0 0999 V2000 7.1962 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0950 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 2.8660 -2.4050 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 10.6603 2.0950 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 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.2027 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 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.9873 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 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 62 1 0 0 0 0 6 30 2 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 8 9 1 0 0 0 0 8 10 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 12 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 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 21 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 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END $$$$ XEO00483 Sodium salicylate -OEChem-04222010192D 16 15 0 0 0 0 0 0 0999 V2000 5.1350 2.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ XEO00484 Sulpiride -OEChem-04222009322D 46 47 0 1 0 0 0 0 0999 V2000 6.3301 -3.2609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 2.7336 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2437 1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 4.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 2.0768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7453 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 1.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 2.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 3.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 3.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 4.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 4.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 4.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ XEO00485 Suramin -OEChem-04222009322D 126133 0 0 0 0 0 0 0999 V2000 22.6368 -6.1225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 4.8698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7393 -8.3763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 8.7705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.2707 -9.2206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 7.7359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.1368 -6.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2493 -9.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8718 9.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5028 -5.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1368 -5.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 5.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7707 -10.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 8.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8675 -7.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6110 -8.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 8.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8835 8.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1368 -8.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4047 -9.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 6.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 8.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2840 -3.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8948 5.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8141 -1.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3847 4.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3643 2.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7739 -4.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 4.8295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3240 -0.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3646 3.0513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3443 1.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8544 2.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7707 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2707 -7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7707 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2292 -7.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 7.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2639 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 5.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7707 -8.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7707 -8.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 7.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2707 -7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7015 -6.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 7.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2223 -5.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 6.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2839 -3.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 4.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7939 -3.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8748 3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3039 -2.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8748 3.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8139 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3647 3.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7938 -3.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3649 3.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8139 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8547 2.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3038 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8549 2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3238 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3447 1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3240 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8746 3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8341 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8745 3.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8342 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3645 3.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3442 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3644 3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3441 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3845 4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8542 2.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8744 3.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8541 2.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3845 4.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8543 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4607 -8.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 8.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8907 -7.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0815 -6.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 7.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9144 -5.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3144 -4.5485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 4.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7568 -6.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 4.0038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6294 -9.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 10.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6840 -2.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1909 4.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3907 -10.0866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0976 -3.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 3.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9238 -2.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5387 1.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6402 0.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6684 2.5108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8572 -0.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6400 -0.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7905 -0.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8042 1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6484 0.7904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8852 1.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5180 -0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0483 2.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9640 1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0808 5.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5504 2.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4944 3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1703 2.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7007 5.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0281 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5382 1.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 1 40 1 0 0 0 0 2 8 1 0 0 0 0 2 13 2 0 0 0 0 2 14 2 0 0 0 0 2 41 1 0 0 0 0 3 9 1 0 0 0 0 3 17 2 0 0 0 0 3 18 2 0 0 0 0 3 42 1 0 0 0 0 4 10 1 0 0 0 0 4 19 2 0 0 0 0 4 20 2 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 21 2 0 0 0 0 5 22 2 0 0 0 0 5 48 1 0 0 0 0 6 16 1 0 0 0 0 6 23 2 0 0 0 0 6 24 2 0 0 0 0 6 49 1 0 0 0 0 7 97 1 0 0 0 0 8 98 1 0 0 0 0 9 99 1 0 0 0 0 10100 1 0 0 0 0 15103 1 0 0 0 0 16104 1 0 0 0 0 25 56 2 0 0 0 0 26 57 2 0 0 0 0 27 72 2 0 0 0 0 28 73 2 0 0 0 0 29 86 2 0 0 0 0 30 44 1 0 0 0 0 30 56 1 0 0 0 0 30 95 1 0 0 0 0 31 45 1 0 0 0 0 31 57 1 0 0 0 0 31 96 1 0 0 0 0 32 62 1 0 0 0 0 32 72 1 0 0 0 0 32109 1 0 0 0 0 33 63 1 0 0 0 0 33 73 1 0 0 0 0 33110 1 0 0 0 0 34 78 1 0 0 0 0 34 86 1 0 0 0 0 34125 1 0 0 0 0 35 79 1 0 0 0 0 35 86 1 0 0 0 0 35126 1 0 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 36 44 2 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 45 2 0 0 0 0 38 42 2 0 0 0 0 38 46 1 0 0 0 0 39 43 2 0 0 0 0 39 47 1 0 0 0 0 40 50 2 0 0 0 0 41 51 2 0 0 0 0 42 52 1 0 0 0 0 43 53 1 0 0 0 0 44 54 1 0 0 0 0 45 55 1 0 0 0 0 46 48 2 0 0 0 0 46 87 1 0 0 0 0 47 49 2 0 0 0 0 47 88 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 89 1 0 0 0 0 51 90 1 0 0 0 0 52 54 2 0 0 0 0 52 91 1 0 0 0 0 53 55 2 0 0 0 0 53 92 1 0 0 0 0 54 93 1 0 0 0 0 55 94 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 2 0 0 0 0 58 64 1 0 0 0 0 59 61 2 0 0 0 0 59 65 1 0 0 0 0 60 62 1 0 0 0 0 60101 1 0 0 0 0 61 63 1 0 0 0 0 61102 1 0 0 0 0 62 66 2 0 0 0 0 63 67 2 0 0 0 0 64 68 2 0 0 0 0 64105 1 0 0 0 0 65 69 2 0 0 0 0 65106 1 0 0 0 0 66 68 1 0 0 0 0 66 70 1 0 0 0 0 67 69 1 0 0 0 0 67 71 1 0 0 0 0 68107 1 0 0 0 0 69108 1 0 0 0 0 70111 1 0 0 0 0 70112 1 0 0 0 0 70113 1 0 0 0 0 71114 1 0 0 0 0 71115 1 0 0 0 0 71116 1 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 2 0 0 0 0 74 80 1 0 0 0 0 75 77 2 0 0 0 0 75 81 1 0 0 0 0 76 78 1 0 0 0 0 76117 1 0 0 0 0 77 79 1 0 0 0 0 77118 1 0 0 0 0 78 82 2 0 0 0 0 79 83 2 0 0 0 0 80 84 2 0 0 0 0 80119 1 0 0 0 0 81 85 2 0 0 0 0 81120 1 0 0 0 0 82 84 1 0 0 0 0 82121 1 0 0 0 0 83 85 1 0 0 0 0 83122 1 0 0 0 0 84123 1 0 0 0 0 85124 1 0 0 0 0 M END $$$$ XEO00486 Tanshinone -OEChem-04222010022D 33 36 0 0 0 0 0 0 0999 V2000 7.4714 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -1.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 0.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3713 2.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 3.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 2.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -2.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -3.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO00487 Thymol -OEChem-04222009352D 25 25 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO00488 Unithiol -OEChem-04222010092D 17 15 0 1 0 0 0 0 0999 V2000 3.7320 0.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2220 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2320 1.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 4 1 5 -1 M END $$$$ XEO00489 Amodiaquine -OEChem-04222009262D 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 $$$$ XEO00490 Alfacalcidol -OEChem-04222010122D 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 $$$$ XEO00491 Azelnidipine -OEChem-04222009592D 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 $$$$ XEO00492 Benzbromarone -OEChem-04222009272D 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 $$$$ XEO00493 Bezafibrate -OEChem-04222009572D 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 $$$$ XEO00494 Ciprofibrate -OEChem-04222009272D 32 33 0 1 0 0 0 0 0999 V2000 2.0000 2.5880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0880 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 3.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 2.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 2.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 3.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -3.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -4.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 4 32 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ XEO00495 Cyproterone acetate -OEChem-04222009372D 58 62 0 1 0 0 0 0 0999 V2000 9.5272 1.0689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4472 -2.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 -0.9311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9292 -0.4311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7791 -1.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1292 0.5897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0352 1.1036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9292 0.5689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6772 -2.5004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7708 -3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3668 1.2905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8251 2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 -0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5712 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -0.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 1.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9357 1.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 -3.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 -3.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 -3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 -1.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -1.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 -0.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -1.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 2.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 2.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 2.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -0.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -1.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 -1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 0.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 -0.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 3.5787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 3.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -0.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 16 2 1 6 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 26 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 1 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 6 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 1 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 1 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 6 0 0 0 11 21 1 0 0 0 0 11 33 1 1 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 1 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END $$$$ XEO00496 Ebastine -OEChem-04222009282D 74 77 0 0 0 0 0 0 0999 V2000 5.4641 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 49 1 0 0 0 0 12 15 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 52 1 0 0 0 0 20 31 1 0 0 0 0 20 53 1 0 0 0 0 21 32 2 0 0 0 0 21 54 1 0 0 0 0 22 33 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 27 29 2 0 0 0 0 27 68 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 2 0 0 0 0 30 69 1 0 0 0 0 31 35 2 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 M END $$$$ XEO00497 Etoricoxib -OEChem-04222010022D 39 41 0 0 0 0 0 0 0999 V2000 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 5 10 1 0 0 0 0 5 21 2 0 0 0 0 6 20 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ XEO00498 Flunitrazepam -OEChem-04222009292D 35 37 0 0 0 0 0 0 0999 V2000 5.5096 0.7381 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -0.4474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0405 1.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.0984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 0.0492 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3802 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 3 -1 7 1 M END $$$$ XEO00499 Gestodene -OEChem-04222010092D 49 52 0 1 0 0 0 0 0999 V2000 8.0319 1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.8714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.3714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.8783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5431 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.2908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.6035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -0.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.4934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 1.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 2.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5429 0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 2.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.0896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4616 2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 48 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 1 0 0 0 5 13 1 0 0 0 0 5 25 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 6 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 1 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 3 0 0 0 0 23 49 1 0 0 0 0 M END $$$$ XEO00500 Gliclazide -OEChem-04222009292D 43 45 0 1 0 0 0 0 0999 V2000 8.0687 0.4615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9347 0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 -0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 2.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 2.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 1.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 2.6936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5298 1.6936 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5836 2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5687 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -1.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 3.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 3.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 1.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 0.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 3.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 3.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 0.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 1.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 2.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 2.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8787 1.8645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8787 0.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6887 -1.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5317 -3.3126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3787 -3.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -2.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ XEO00501 Gliquidone -OEChem-04222010012D 70 73 0 0 0 0 0 0 0999 V2000 11.5942 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0942 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0942 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -4.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4602 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 4.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8497 -4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8029 -4.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4044 -3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8497 -4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 -5.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4044 -5.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8029 -4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9277 -5.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7248 -5.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 5.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 5.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 5.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 2.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 3.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 5.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 1.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9181 0.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9972 -0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 4.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4592 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 2.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 19 2 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 31 1 0 0 0 0 5 37 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END $$$$ XEO00502 Glucosamine -OEChem-04222010052D 25 25 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 22 1 0 0 0 0 8 3 1 6 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 9 6 1 6 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO00503 Lornoxicam -OEChem-04222010202D 33 35 0 1 0 0 0 0 0999 V2000 9.7260 -1.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -0.2623 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5670 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1424 -1.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -2.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 19 1 0 0 0 0 10 22 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END $$$$ XEO00504 Lumiracoxib -OEChem-04222010032D 33 34 0 0 0 0 0 0 0999 V2000 6.0010 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO00505 Melatonin -OEChem-04222009252D 33 34 0 0 0 0 0 0 0999 V2000 2.8660 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.1421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 1.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 1.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 0.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -1.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 0.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 2.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8886 2.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4919 3.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 2.9240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ XEO00506 Molsidomine -OEChem-04222010132D 31 32 0 0 0 0 0 0 0999 V2000 3.4499 4.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.9694 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4499 2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 1.3965 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2589 0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -0.9514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 3.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 3.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 2.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 4.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 3.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 1.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -4.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -4.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -4.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO00507 Pranlukast -OEChem-04222009312D 59 63 0 0 0 0 0 0 0999 V2000 6.2894 -1.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 3.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 6.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 2.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 2.7574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4973 4.1988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 2.7975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1664 3.4556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6664 2.5896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -3.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -5.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -4.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -6.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 3.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9857 5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 4.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 5.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -6.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 5.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1264 0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1857 5.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7177 4.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -6.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7177 5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -3.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -3.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -3.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -3.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -5.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -4.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -1.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -4.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -6.5858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6438 2.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 3.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 6.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -4.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -7.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 -0.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 -0.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6597 1.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 5.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -6.6182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2547 5.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7830 3.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 26 2 0 0 0 0 4 29 2 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 36 2 0 0 0 0 7 9 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 59 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 25 2 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 48 1 0 0 0 0 23 32 2 0 0 0 0 23 49 1 0 0 0 0 24 34 2 0 0 0 0 24 50 1 0 0 0 0 25 34 1 0 0 0 0 25 51 1 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END $$$$ XEO00508 Promegestone -OEChem-04222009562D 54 57 0 1 0 0 0 0 0999 V2000 9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.9109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -0.8938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8722 1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.6719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2358 1.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3744 2.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5087 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 6 0 0 0 5 8 1 0 0 0 0 5 14 1 6 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 1 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END $$$$ XEO00509 Tranilast -OEChem-04222010122D 41 42 0 0 0 0 0 0 0999 V2000 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END $$$$ XEO00510 Gamolenic acid -OEChem-04222010112D 50 49 0 0 0 0 0 0 0999 V2000 2.5369 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 M END $$$$ XEO00511 Silver nitrate -OEChem-04222009552D 5 3 0 0 0 0 0 0 0999 V2000 0.6160 0.0000 0.0000 Ag 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7320 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 M CHG 4 1 1 2 -1 3 -1 5 1 M END $$$$ XEO00512 Benserazide + levodopa -OEChem-04222010022D 58 58 0 1 0 0 0 0 0999 V2000 6.1661 13.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 8.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 7.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 13.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 11.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 11.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4340 10.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 2.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3001 12.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 11.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 10.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 11.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 9.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 9.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 11.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 8.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 4.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 3.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 13.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 8.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 6.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 52 1 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 26 1 0 0 0 0 4 55 1 0 0 0 0 5 22 2 0 0 0 0 6 29 1 0 0 0 0 6 56 1 0 0 0 0 7 30 1 0 0 0 0 7 57 1 0 0 0 0 8 32 1 0 0 0 0 8 58 1 0 0 0 0 9 28 2 0 0 0 0 15 10 1 1 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 28 1 0 0 0 0 12 46 1 0 0 0 0 13 21 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 28 1 0 0 0 0 21 30 1 0 0 0 0 21 40 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 29 32 2 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 M END $$$$ XEO00513 Acenocoumarol -OEChem-04222010202D 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 $$$$ XEO00514 Nitrendipine -OEChem-04222009312D 46 47 0 1 0 0 0 0 0999 V2000 3.7320 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00515 Benoxaprofen -OEChem-04222009572D 33 35 0 1 0 0 0 0 0999 V2000 12.3969 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8133 -1.3047 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 7.8133 0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 3 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 6.8671 0.0000 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 6.8671 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3969 -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 9.8969 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3969 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5869 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5869 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO00516 Danthron -OEChem-04222009282D 26 28 0 0 0 0 0 0 0999 V2000 4.6660 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO00517 Dipyrone -OEChem-04222010072D 38 38 0 1 0 0 0 0 0999 V2000 5.0289 2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 4.3965 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.5202 -1.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 3.4830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2199 3.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8379 2.0861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.8087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 0.9514 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2601 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 2.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 0.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 0.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 1.4634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 3 12 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 2 2 1 4 -1 M END $$$$ XEO00518 Formestane -OEChem-04222009382D 48 51 0 1 0 0 0 0 0999 V2000 8.6500 2.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -2.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.0775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 1.5775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 0.0706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 1.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.3418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 2.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 1.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 2.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -1.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -0.8485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -1.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -1.9647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 1.1014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 3.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 1.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 1.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 1.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 -2.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 48 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 6 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 6 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 1 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$ XEO00519 Nimesulide -OEChem-04222009312D 33 34 0 0 0 0 0 0 0999 V2000 7.1962 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00520 Phenacetin -OEChem-04222009312D 26 26 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END $$$$ XEO00521 Phenolphthalein -OEChem-04222009312D 38 41 0 0 0 0 0 0 0999 V2000 5.2619 -1.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6571 -0.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 3.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 0.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -1.9614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 0.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 0.9963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -1.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0206 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 3.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 37 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 21 2 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ XEO00522 Sitaxsentan -OEChem-04222010042D 44 47 0 0 0 0 0 0 0999 V2000 4.1756 -2.8173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.2300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 2.6094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5875 -0.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5875 -1.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 0.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.7482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -1.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9093 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1712 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -0.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 0.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7753 -2.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -1.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 -2.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3532 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 1.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -1.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -1.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6320 -0.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 3.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -2.4529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -3.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 18 2 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 10 38 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 M END $$$$ XEO00523 Terfenadine -OEChem-04222009322D 76 79 0 1 0 0 0 0 0999 V2000 4.1350 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 5.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7550 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 19 1 0 0 0 0 2 65 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 13 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 20 1 0 0 0 0 15 52 1 0 0 0 0 16 21 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 20 25 2 0 0 0 0 20 57 1 0 0 0 0 21 26 2 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END $$$$ XEO00524 Ticrynafen -OEChem-04222009572D 28 29 0 0 0 0 0 0 0999 V2000 2.0000 1.4588 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5412 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 2.5520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 4.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 4.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 4.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 3.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO00525 Zimeldine -OEChem-04222010132D 36 37 0 0 0 0 0 0 0999 V2000 4.5981 -3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 16 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END $$$$ XEO00526 Zomepirac glucuronide -OEChem-04222009582D 54 56 0 1 0 0 0 0 0999 V2000 6.6570 5.9060 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2785 2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0052 0.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -4.0960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -4.0960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -3.0960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -3.0960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9562 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 3.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8827 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4650 3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 4.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 4.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 4.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.6786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 0.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7646 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5459 -0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1478 0.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 2.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 2.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 1.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 2.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0816 3.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8593 4.2483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4227 5.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 16 3 1 1 0 0 0 3 20 1 0 0 0 0 12 4 1 1 0 0 0 4 38 1 0 0 0 0 14 5 1 6 0 0 0 5 39 1 0 0 0 0 13 6 1 6 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 47 1 0 0 0 0 8 17 2 0 0 0 0 9 20 2 0 0 0 0 10 25 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 24 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 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 1 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 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 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 M END $$$$ XEO00527 Aurothioglucose -OEChem-04222010072D 24 23 0 1 0 0 0 0 0999 V2000 6.0010 2.0000 0.0000 Au 0 3 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 8 4 1 6 0 0 0 4 21 1 0 0 0 0 9 5 1 1 0 0 0 5 22 1 0 0 0 0 11 6 1 6 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 1 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ XEO00528 Flupenthixol -OEChem-04222009542D 55 58 0 0 0 0 0 0 0999 V2000 7.1962 -4.2927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5904 -1.7652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 -3.1326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2229 -1.4044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -2.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.6823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -4.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -2.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -4.1255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 50 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 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 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 3 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END $$$$ XEO00529 Phenylpropanolamine -OEChem-04222009562D 24 24 0 1 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 6 0 0 0 1 21 1 0 0 0 0 4 2 1 6 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO00530 Azaribine -OEChem-04222009542D 43 44 0 1 0 0 0 0 0999 V2000 6.2633 -0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 -2.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 -3.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 4.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 1.0352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 1.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 2.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -1.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6453 -0.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9543 -1.5036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4543 0.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5421 -2.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -3.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -4.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1189 -2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 0.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 -1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 0.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9848 -2.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -2.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -3.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -4.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1837 -3.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 -2.8478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -2.2960 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 13 2 1 1 0 0 0 2 19 1 0 0 0 0 14 3 1 1 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 16 10 1 6 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 6 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 22 26 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 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END $$$$ XEO00531 Cantharidin -OEChem-04222009332D 26 28 0 1 0 0 0 0 0999 V2000 3.4267 2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 1.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 -0.4656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6636 0.4741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9489 0.1265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6901 1.0924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5499 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -0.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -0.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -0.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 0.4058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 -1.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 -1.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -1.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 1.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 1.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 1.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 11 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 6 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 1 0 0 0 8 10 1 0 0 0 0 8 16 1 6 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO00532 Cotinine -OEChem-04222010082D 25 26 0 1 0 0 0 0 0999 V2000 3.9538 2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0570 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 1.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 6 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO00533 Gold sodium thiomalate -OEChem-04222010002D 18 13 0 1 0 0 0 0 0999 V2000 2.5981 0.0000 0.0000 Au 0 3 0 0 0 0 0 0 0 0 0 0 3.4641 0.5000 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 6.0622 2.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.1962 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3301 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M CHG 6 1 1 2 -1 3 1 4 1 5 -1 7 -1 M END $$$$ XEO00534 Aldosterone -OEChem-04222009332D 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 $$$$ XEO00535 Adenosine triphosphate -OEChem-04222009332D 47 49 0 1 0 0 0 0 0999 V2000 8.4752 2.2720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.4500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 2.6281 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7309 3.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5073 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 3.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 1.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.2002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.5075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2969 2.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 1.2521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 22 5 1 6 0 0 0 5 38 1 0 0 0 0 23 6 1 6 0 0 0 6 39 1 0 0 0 0 7 26 1 0 0 0 0 9 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 24 17 1 1 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 30 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 1 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 31 41 1 0 0 0 0 M END $$$$ XEO00536 Dihydrotestosterone -OEChem-04222009382D 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 $$$$ XEO00537 Luteolin -OEChem-04222010102D 31 33 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO00538 Quercetin -OEChem-04222010102D 32 34 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$ XEO00539 Ethanol -OEChem-04222009252D 9 8 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END $$$$ XEO00540 Artesunate -OEChem-04222010152D 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 1 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 1 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 $$$$ XEO00541 Motexafin gadolinium -OEChem-04222010032D 144145 0 0 0 0 0 0 0999 V2000 11.1971 -3.2383 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0 16.9738 -2.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -3.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5181 2.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 2.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0181 3.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0181 5.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5181 6.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 6.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9631 -3.8811 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.5543 -2.4723 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.4634 -5.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9566 -1.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5543 -4.0044 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 11.9430 -2.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1430 -2.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5272 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0634 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0452 -5.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3780 -4.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7306 -4.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5097 -2.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 -2.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7325 -6.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5580 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3463 -4.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7623 -4.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3758 -3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 -3.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5097 -1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 -1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2418 -2.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 -3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5414 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5445 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4235 -7.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8642 -7.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2529 -1.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 -1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1078 -3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -3.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2268 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 -0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0181 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5272 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0181 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0181 3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5181 4.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 4.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5181 4.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0181 5.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5181 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 6.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0181 7.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 7.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4631 -4.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8811 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4631 -4.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8963 -1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2799 -6.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1142 -5.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0268 -5.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 -6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8071 -4.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3015 -4.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9772 -3.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7743 -3.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4045 -4.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1983 -3.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6403 -2.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8433 -2.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 -2.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -2.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8338 -7.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2319 -7.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0132 -7.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2978 -7.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 -7.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4306 -7.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6677 -1.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7136 -0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8380 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2479 -0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 -0.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 -1.7173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7093 -3.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5063 -3.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -4.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 -4.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6390 -0.2248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -0.1516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5108 -3.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -3.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1472 1.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 1.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4105 2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1007 2.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6076 2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1258 4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4355 4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 4.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 4.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6258 5.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9355 4.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 4.9077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 5.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4105 4.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1007 4.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 4.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 4.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9105 4.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6007 5.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 5.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 4.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6258 7.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9355 6.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 6.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 7.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5550 6.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3281 7.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4812 7.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 7.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 7.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4631 -5.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0831 -4.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4631 -4.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 -2.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -1.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9888 -1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 45 1 0 0 0 0 2105 1 0 0 0 0 3 46 1 0 0 0 0 3106 1 0 0 0 0 4 53 1 0 0 0 0 4 55 1 0 0 0 0 5 54 1 0 0 0 0 5 56 1 0 0 0 0 6 57 1 0 0 0 0 6 59 1 0 0 0 0 7 58 1 0 0 0 0 7 60 1 0 0 0 0 8 61 1 0 0 0 0 8 63 1 0 0 0 0 9 62 1 0 0 0 0 9 64 1 0 0 0 0 10 65 1 0 0 0 0 10 67 1 0 0 0 0 11 66 1 0 0 0 0 11 68 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 14 71 2 0 0 0 0 15 72 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 29 2 0 0 0 0 17 39 1 0 0 0 0 18 30 2 0 0 0 0 18 40 1 0 0 0 0 19 47 1 0 0 0 0 19 49 2 0 0 0 0 20 48 1 0 0 0 0 20 50 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 25 35 2 0 0 0 0 26 30 1 0 0 0 0 26 34 1 0 0 0 0 26 36 2 0 0 0 0 27 41 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 42 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 33 37 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 38 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 39 1 0 0 0 0 35 43 1 0 0 0 0 36 40 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 46 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 47 2 0 0 0 0 40 48 2 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 47103 1 0 0 0 0 48104 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 2 0 0 0 0 51107 1 0 0 0 0 52 54 2 0 0 0 0 52108 1 0 0 0 0 53 54 1 0 0 0 0 55 57 1 0 0 0 0 55109 1 0 0 0 0 55110 1 0 0 0 0 56 58 1 0 0 0 0 56111 1 0 0 0 0 56112 1 0 0 0 0 57113 1 0 0 0 0 57114 1 0 0 0 0 58115 1 0 0 0 0 58116 1 0 0 0 0 59 61 1 0 0 0 0 59117 1 0 0 0 0 59118 1 0 0 0 0 60 62 1 0 0 0 0 60119 1 0 0 0 0 60120 1 0 0 0 0 61121 1 0 0 0 0 61122 1 0 0 0 0 62123 1 0 0 0 0 62124 1 0 0 0 0 63 65 1 0 0 0 0 63125 1 0 0 0 0 63126 1 0 0 0 0 64 66 1 0 0 0 0 64127 1 0 0 0 0 64128 1 0 0 0 0 65129 1 0 0 0 0 65130 1 0 0 0 0 66131 1 0 0 0 0 66132 1 0 0 0 0 67133 1 0 0 0 0 67134 1 0 0 0 0 67135 1 0 0 0 0 68136 1 0 0 0 0 68137 1 0 0 0 0 68138 1 0 0 0 0 69 71 1 0 0 0 0 69139 1 0 0 0 0 69140 1 0 0 0 0 69141 1 0 0 0 0 70 72 1 0 0 0 0 70142 1 0 0 0 0 70143 1 0 0 0 0 70144 1 0 0 0 0 M CHG 4 1 3 12 -1 13 -1 16 -1 M END $$$$ XEO00542 Glutathione -OEChem-04222010032D 37 36 0 1 0 0 0 0 0999 V2000 7.7331 -1.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 20 2 0 0 0 0 13 8 1 6 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 14 9 1 1 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ XEO00543 Andrographolide -OEChem-04222010132D 55 57 0 1 0 0 0 0 0999 V2000 2.5369 1.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3482 -4.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -2.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6228 -2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0290 -0.1246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0290 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -3.2129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6682 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -4.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 2.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 2.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 3.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -1.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -1.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 -0.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -1.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 4.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 -3.6462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -4.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -4.7848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -3.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 51 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 23 4 1 1 0 0 0 4 55 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 6 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 6 0 0 0 9 16 1 0 0 0 0 9 19 1 1 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 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 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END $$$$ XEO00544 Ebselen -OEChem-04222009282D 25 27 0 0 0 0 0 0 0999 V2000 4.6783 -1.1824 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END $$$$ XEO00545 Lucanthone -OEChem-04222009372D 48 50 0 0 0 0 0 0 0999 V2000 4.6660 -2.7649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1232 2.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 0.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8552 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -3.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 2.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 1.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 0.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8839 0.8944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 0.5735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 3.1748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 1.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3990 1.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5052 4.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 4.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1714 1.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3885 2.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5390 2.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -3.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 -4.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -3.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.5978 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 13 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END $$$$ XEO00546 Salicylic acid -OEChem-04222009252D 16 16 0 0 0 0 0 0 0999 V2000 2.5369 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ XEO00547 Vitamin E -OEChem-04222009392D 81 82 0 1 0 0 0 0 0999 V2000 6.0290 -2.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9350 -2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 -1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -0.5546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4383 -1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4450 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.1659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4450 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4517 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4517 2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4516 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9550 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9550 2.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4583 3.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5168 -2.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -1.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5484 -0.8047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 -1.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3217 -0.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -2.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 -1.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 -0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8317 -1.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5235 -0.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 -3.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -3.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9698 -2.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5550 0.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 0.5199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3350 -0.3084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0268 0.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 1.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9831 0.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9069 0.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8383 0.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5301 0.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5617 2.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8699 2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9898 2.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1437 2.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9135 1.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3416 1.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0334 1.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2629 2.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 0.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 0.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9526 2.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5750 2.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9574 3.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9965 4.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1504 4.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9202 3.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 6 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 6 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M END $$$$ XEO00548 Domperidone -OEChem-04222009282D 54 58 0 0 0 0 0 0 0999 V2000 2.0000 -4.6027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -3.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6837 0.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 0.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -4.4074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 2.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6547 2.1933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 3.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4539 3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 4.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0445 3.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6467 4.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6409 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -2.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6402 -0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -2.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -1.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 0.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.2028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 1.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 1.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 0.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 2.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4623 2.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -4.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2198 1.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4398 4.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6608 3.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 5.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 5.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END $$$$ XEO00549 Moclobemide -OEChem-04222009312D 35 36 0 0 0 0 0 0 0999 V2000 2.8660 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ XEO00550 Nitrazepam -OEChem-04222009312D 32 34 0 0 0 0 0 0 0999 V2000 2.0000 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 -0.6327 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0405 0.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -2.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -0.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0444 -0.1360 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3802 -0.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 -1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -2.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -1.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 1.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 2.3907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 3.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 3.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ XEO00551 Vitamin A -OEChem-04222010062D 51 51 0 0 0 0 0 0 0999 V2000 8.1962 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 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 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END $$$$ XEO00552 Delapril -OEChem-04222010132D 65 67 0 1 0 0 0 0 0999 V2000 6.2619 -1.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -2.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.7015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7619 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -1.5675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -0.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 -2.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -0.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 0.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -0.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -0.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3445 -0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 3.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -0.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 1.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -3.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -3.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3819 1.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 2.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 2.4335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -3.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8819 -3.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 23 2 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 14 7 1 6 0 0 0 18 7 1 1 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 23 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END $$$$ XEO00553 Spermine -OEChem-04222009252D 40 39 0 0 0 0 0 0 0999 V2000 6.0010 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END $$$$ XEO00554 Fingolimod hydrochloride -OEChem-04222010022D 57 56 0 0 0 0 0 0 0999 V2000 8.9871 5.9235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 10.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 11.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 12.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 9.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 9.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 10.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 10.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 9.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 11.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 11.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 10.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 10.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 3.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 4.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 3.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 4.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 5.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 12.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 12.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 8.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 6.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 10.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 11.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9871 5.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 2 8 1 0 0 0 0 2 52 1 0 0 0 0 3 9 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END $$$$ XEO00555 Hymecromone -OEChem-04222010102D 21 22 0 0 0 0 0 0 0999 V2000 6.0682 -1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 1.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO00556 Tolfenamic acid -OEChem-04222010072D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -3.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO00557 Genistein -OEChem-04222010112D 30 32 0 0 0 0 0 0 0999 V2000 5.5301 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 1.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 1.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO00558 Phenol -OEChem-04222009252D 13 13 0 0 0 0 0 0 0999 V2000 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00559 Glycyrrhizic acid -OEChem-04222009392D 120126 0 1 0 0 0 0 0999 V2000 6.8671 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 1.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 8.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 7.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -7.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -8.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 2.3032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8920 0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9040 1.7999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7643 3.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7920 0.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6801 1.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 3.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 4.8413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7722 5.3725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6723 3.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6763 4.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0361 2.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7497 3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 3.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 6.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 6.4431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8046 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 6.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 5.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 7.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.3970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -5.3970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -6.8970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -6.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -7.3970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -7.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5314 -0.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 1.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3017 0.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 4.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8791 3.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2836 3.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 0.8201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 4.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 5.4381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 -1.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 1.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 2.5907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -0.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -1.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.7259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 2.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3607 3.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 3.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 3.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 5.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 4.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3869 6.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 7.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -1.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4246 -0.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 -0.2232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -2.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -2.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 7.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 7.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 5.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 6.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 6.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 7.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 6.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 5.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -5.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -6.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -7.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -8.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31 1 1 1 0 0 0 47 1 1 6 0 0 0 2 32 2 0 0 0 0 3 47 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4105 1 0 0 0 0 5 46 2 0 0 0 0 48 6 1 6 0 0 0 52 6 1 1 0 0 0 49 7 1 1 0 0 0 7110 1 0 0 0 0 51 8 1 6 0 0 0 8111 1 0 0 0 0 9 52 1 0 0 0 0 9 56 1 0 0 0 0 10 53 1 0 0 0 0 10115 1 0 0 0 0 11 53 2 0 0 0 0 54 12 1 6 0 0 0 12117 1 0 0 0 0 55 13 1 1 0 0 0 13118 1 0 0 0 0 57 14 1 6 0 0 0 14119 1 0 0 0 0 15 58 1 0 0 0 0 15120 1 0 0 0 0 16 58 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 1 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 18 35 1 1 0 0 0 19 32 1 0 0 0 0 19 59 1 6 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 20 36 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 6 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 37 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 65 1 1 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 27 44 1 1 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 38 40 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 43 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 43 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 47 48 1 0 0 0 0 47103 1 0 0 0 0 48 49 1 0 0 0 0 48104 1 0 0 0 0 49 51 1 0 0 0 0 49106 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 1 0 0 0 50107 1 0 0 0 0 51108 1 0 0 0 0 52 54 1 0 0 0 0 52109 1 0 0 0 0 54 55 1 0 0 0 0 54112 1 0 0 0 0 55 57 1 0 0 0 0 55113 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 1 0 0 0 56114 1 0 0 0 0 57116 1 0 0 0 0 M END $$$$ XEO00560 Triclosan -OEChem-04222009332D 24 25 0 0 0 0 0 0 0999 V2000 6.0010 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END $$$$ XEO00561 Anacetrapib -OEChem-04222010172D 69 72 0 1 0 0 0 0 0999 V2000 6.1959 -5.1295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -4.7635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -3.3974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0260 -4.7635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -5.1295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 -3.3974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.3888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1372 3.2251 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 4.1151 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 2.1260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2370 -0.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 1.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 0.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -0.6757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4280 -1.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3402 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 -0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9280 0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -2.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -3.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -3.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 -4.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1427 3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -1.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 1.4311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 0.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -1.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8309 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.4535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 4.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 -4.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 4.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 4.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 4.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 4.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 5.6959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 5.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 4.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 4.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 3.4948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 0.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -0.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 -0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 20 2 0 0 0 0 13 36 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 6 0 0 0 15 45 1 0 0 0 0 16 18 1 6 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 38 1 0 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 40 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 35 42 1 0 0 0 0 35 43 1 0 0 0 0 35 59 1 0 0 0 0 36 41 2 0 0 0 0 39 41 1 0 0 0 0 41 60 1 0 0 0 0 42 61 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 43 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 M END $$$$ XEO00562 Androsterone -OEChem-04222009332D 51 54 0 1 0 0 0 0 0999 V2000 2.5357 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -0.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.0785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -1.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.9215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.6342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 0.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -0.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.5041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -2.6238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -0.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -0.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -2.6527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -2.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.4098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 0.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -0.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 0.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 6 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 6 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 1 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 6 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 6 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 1 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END $$$$ XEO00563 Cilnidipine -OEChem-04222010122D 64 66 0 1 0 0 0 0 0999 V2000 12.3923 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3923 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6603 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M CHG 2 6 -1 9 1 M END $$$$ XEO00564 Dalcetrapib -OEChem-04222010152D 62 63 0 0 0 0 0 0 0999 V2000 8.5000 0.1340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -1.3397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 0.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 0.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 -2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -3.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 3.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3800 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -1.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1900 -2.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -1.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 24 2 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 M END $$$$ XEO00565 Fenretinide -OEChem-04222010122D 62 63 0 0 0 0 0 0 0999 V2000 6.4641 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -6.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -6.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -7.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -7.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -6.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -6.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -4.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -4.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -5.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -4.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -2.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END $$$$ XEO00566 Guaiacol -OEChem-04222009252D 17 17 0 0 0 0 0 0 0999 V2000 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO00567 Manidipine -OEChem-04222009302D 83 87 0 1 0 0 0 0 0999 V2000 9.7942 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.9904 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5263 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 27 2 0 0 0 0 3 40 1 0 0 0 0 3 45 1 0 0 0 0 4 40 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 28 1 0 0 0 0 9 34 1 0 0 0 0 9 68 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 54 1 0 0 0 0 16 19 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 30 1 0 0 0 0 20 59 1 0 0 0 0 21 31 1 0 0 0 0 21 60 1 0 0 0 0 22 32 2 0 0 0 0 22 61 1 0 0 0 0 23 33 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 34 2 0 0 0 0 26 40 1 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 35 2 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 0 0 0 0 34 41 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 42 1 0 0 0 0 38 74 1 0 0 0 0 39 43 2 0 0 0 0 39 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 M CHG 2 5 -1 10 1 M END $$$$ XEO00568 Resveratrol -OEChem-04222010062D 29 30 0 0 0 0 0 0 0999 V2000 2.0000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00569 Corticosterone -OEChem-04222009332D 55 58 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 1.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.2630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.1969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.2929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 1 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 6 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 1 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 1 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END $$$$ XEO00570 Itopride -OEChem-04222009302D 52 53 0 0 0 0 0 0 0999 V2000 8.9282 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END $$$$ XEO00571 Dinitrochlorobenzene -OEChem-04222009242D 16 16 0 0 0 0 0 0 0999 V2000 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END $$$$ XEO00572 Carbon monoxide -OEChem-04222009242D 2 1 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ XEO00573 Naringenin -OEChem-04222009252D 32 34 0 1 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -2.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00574 Phenanthrene -OEChem-04222009252D 24 26 0 0 0 0 0 0 0999 V2000 3.8000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO00575 Selenic acid -OEChem-04222009252D 7 6 0 0 0 0 0 0 0999 V2000 3.4030 0.0000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO00576 Tryptamine -OEChem-04222009252D 24 25 0 0 0 0 0 0 0999 V2000 4.6783 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 0.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO00577 Pimagedine -OEChem-04222009262D 11 10 0 0 0 0 0 0 0999 V2000 2.5369 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END $$$$ XEO00578 Arecoline -OEChem-04222009262D 24 24 0 1 0 0 0 0 0999 V2000 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO00579 SGX301 -OEChem-04222009292D 54 61 0 0 0 0 0 0 0999 V2000 2.9389 1.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9993 -1.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 3.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1155 2.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 3.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8538 -0.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2153 -3.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 -1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5186 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 -1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 -2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1236 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -2.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 2.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 2.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9926 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 -3.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9983 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 -3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -1.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 -4.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 3.6434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5358 1.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -3.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -3.0593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -3.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -3.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -4.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 1.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0115 -2.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2672 3.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6506 2.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 3.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 -0.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 49 1 0 0 0 0 2 24 1 0 0 0 0 2 50 1 0 0 0 0 3 27 1 0 0 0 0 3 51 1 0 0 0 0 4 28 1 0 0 0 0 4 52 1 0 0 0 0 5 31 1 0 0 0 0 5 53 1 0 0 0 0 6 32 1 0 0 0 0 6 54 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 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 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 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 2 0 0 0 0 22 24 1 0 0 0 0 22 32 2 0 0 0 0 25 33 2 0 0 0 0 25 37 1 0 0 0 0 26 34 2 0 0 0 0 26 38 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 38 47 1 0 0 0 0 38 48 1 0 0 0 0 M END $$$$ XEO00580 LY-294002 -OEChem-04222009302D 40 43 0 0 0 0 0 0 0999 V2000 8.1301 -0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 0.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 0.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -0.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -1.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -0.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -1.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -1.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -1.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -1.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -2.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 -2.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -3.6372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 14 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 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 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 20 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ XEO00581 MS-275 -OEChem-04222009312D 48 50 0 0 0 0 0 0 0999 V2000 6.8671 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.2500 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 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 26 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 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 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END $$$$ XEO00582 Diethyltoluamide -OEChem-04222009312D 31 31 0 0 0 0 0 0 0999 V2000 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 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 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END $$$$ XEO00583 NS-398 -OEChem-04222009312D 39 40 0 0 0 0 0 0 0999 V2000 7.1962 2.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9330 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 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 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00584 4-phenylbutyric acid -OEChem-04222009312D 24 24 0 0 0 0 0 0 0999 V2000 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ XEO00585 Tetrahydropalmatine -OEChem-04222009322D 51 54 0 1 0 0 0 0 0999 V2000 2.8963 3.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -4.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 4.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.3137 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7841 -0.1863 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6501 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 4.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -4.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -4.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 4.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -0.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 0.4214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 0.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -0.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 1.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -1.8168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 4.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 4.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 4.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -4.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -4.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -4.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -5.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -5.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 4.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 5.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2142 5.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 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 20 2 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ XEO00586 Physostigmine -OEChem-04222009342D 41 43 0 1 0 0 0 0 0999 V2000 4.3213 0.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4377 -0.8290 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3260 0.7085 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6720 0.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8260 -0.8304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6350 -0.2426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1357 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1297 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 0.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3893 -0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9138 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6410 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3234 0.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5295 -1.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2014 -2.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0651 -2.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7362 -1.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 -0.9166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -1.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 -1.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5799 -1.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9793 -0.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1988 0.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4154 1.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2782 2.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4122 1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 2.0806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 1.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 0.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 1.7683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 1.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 7 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 11 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 38 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 12 1 6 0 0 0 7 21 1 6 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 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 18 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END $$$$ XEO00587 Trichloroethylene -OEChem-04222009352D 6 5 0 0 0 0 0 0 0999 V2000 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 M END $$$$ XEO00588 Bisphenol B -OEChem-04222009592D 36 37 0 0 0 0 0 0 0999 V2000 3.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 M END $$$$ XEO00589 Taurocholic acid -OEChem-04222009352D 80 83 0 1 0 0 0 0 0999 V2000 14.0317 3.8023 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -4.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 0.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0102 4.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8255 4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2379 2.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -2.1294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -2.1294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -2.6362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.8247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.6778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4586 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -2.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.1259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -4.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.6851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -3.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 -0.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -4.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -3.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -3.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.6715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -0.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 0.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -1.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -2.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -4.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5259 0.6806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -0.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -4.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.2842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 1.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3500 2.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 2.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3564 2.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0326 4.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 3.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2028 4.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 35 1 0 0 0 0 16 2 1 6 0 0 0 2 65 1 0 0 0 0 20 3 1 6 0 0 0 3 68 1 0 0 0 0 29 4 1 6 0 0 0 4 72 1 0 0 0 0 5 33 2 0 0 0 0 6 80 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 75 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 24 1 1 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 1 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 6 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 1 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 6 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 1 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 6 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END $$$$ XEO00590 FdUMP(10) -OEChem-04222009362D 33 34 0 1 0 0 0 0 0999 V2000 6.4021 -3.1217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9899 -3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -2.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -3.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2320 -1.6082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9230 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8198 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -2.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -1.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -0.9093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -2.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -3.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -3.8659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 -1.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 13 4 1 1 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 10 21 2 0 0 0 0 16 11 1 6 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 6 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$ XEO00591 Ditiocarb -OEChem-04222009372D 19 18 0 0 0 0 0 0 0999 V2000 5.4641 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END $$$$ XEO00592 PF-00299804 -OEChem-04222009372D 16 17 0 0 0 0 0 0 0999 V2000 4.6660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO00593 Chlormethiazole -OEChem-04222009382D 17 17 0 0 0 0 0 0 0999 V2000 2.0000 -1.6781 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -0.6697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -0.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 2.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 1.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ XEO00594 SNX-001 -OEChem-04222009382D 8 7 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00595 Butylcyclohexane -OEChem-04222009542D 30 30 0 0 0 0 0 0 0999 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END $$$$ XEO00596 Phenethyl isothiocyanate -OEChem-04222009542D 20 20 0 0 0 0 0 0 0999 V2000 5.4641 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ XEO00597 Camptothecin -OEChem-04222009552D 42 46 0 1 0 0 0 0 0999 V2000 4.6140 4.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 4.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -1.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 2.5786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 -3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 1.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4776 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 4.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 3.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -1.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 1.1628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 0.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 0.5305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 2.0266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -3.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -2.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -4.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -4.5297 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 7 2 1 1 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ XEO00598 Carbendazim -OEChem-04222009552D 23 24 0 0 0 0 0 0 0999 V2000 7.7619 -0.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -2.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO00599 Tetradecanoylphorbol acetate -OEChem-04222009562D 100103 0 1 0 0 0 0 0999 V2000 15.0389 -2.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0939 -1.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8210 0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7465 2.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9229 3.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0256 -3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4016 0.8038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1237 -0.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7168 -1.1319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8607 -1.7253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8030 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6230 -0.0945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9223 -1.2733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7220 0.3394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8524 -0.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7996 -2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3760 -3.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4995 1.3143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5239 0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1230 2.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8544 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7465 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1230 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5697 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5732 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1213 -3.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6152 2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1946 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7214 1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2994 -3.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8333 3.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3662 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4669 -1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6385 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7392 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9108 -2.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1831 -2.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -1.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 -2.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -2.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5636 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3624 -0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3652 -1.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6556 0.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8507 -2.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4175 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7485 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8154 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1114 -3.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9367 -3.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3282 1.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0087 -0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8152 0.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 -0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8936 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2028 0.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6816 2.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9850 2.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0517 1.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3595 2.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2422 1.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4806 2.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9462 -3.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7898 -4.2144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6526 -4.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2199 3.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3486 3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4468 2.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0023 -2.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7974 -2.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0060 0.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8307 -1.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0357 -1.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2746 -2.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 -2.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1030 -1.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3080 -1.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5469 -2.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3420 -2.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 -1.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 -2.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6143 -2.7701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 -1.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -2.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8866 -2.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -3.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -1.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -2.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -3.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 26 1 0 0 0 0 13 2 1 6 0 0 0 2 28 1 0 0 0 0 14 3 1 1 0 0 0 3 60 1 0 0 0 0 20 4 1 6 0 0 0 4 64 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 75 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 45 1 1 0 0 0 10 11 1 0 0 0 0 10 13 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 19 1 0 0 0 0 12 46 1 6 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 21 1 1 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 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 55 1 1 0 0 0 19 22 2 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 27 2 0 0 0 0 24 63 1 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 37 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 38 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 39 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 40 1 0 0 0 0 39 88 1 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 40 91 1 0 0 0 0 41 42 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 43 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 44 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 M END $$$$ XEO00600 EP-101 -OEChem-04222009562D 33 34 0 1 0 0 0 0 0999 V2000 5.0298 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -3.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 3.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.3021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -0.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4118 -1.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -2.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3548 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 2.3021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6684 -0.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -2.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 0.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 0.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 2.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 1.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.3175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 2.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -3.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 10 2 1 1 0 0 0 2 30 1 0 0 0 0 11 3 1 1 0 0 0 3 31 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 16 2 0 0 0 0 9 7 1 6 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 6 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO00601 Butylated hydroxytoluene -OEChem-04222009562D 40 40 0 0 0 0 0 0 0999 V2000 2.8660 0.4330 0.0000 O 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 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0670 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 5.4641 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5670 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 5.5981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5670 0.0000 C 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 4.5981 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 40 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 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 M END $$$$ XEO00602 Vanadyl sulfate -OEChem-04222009562D 7 5 0 0 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 V 0 2 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 M CHG 3 1 2 3 -1 4 -1 M END $$$$ XEO00603 Nimustine -OEChem-04222009572D 31 31 0 0 0 0 0 0 0999 V2000 2.0000 3.5600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4400 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 5.4641 -2.4400 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 6.3301 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END $$$$ XEO00604 Calcimycin -OEChem-04222009572D 75 79 0 1 0 0 0 0 0999 V2000 4.5981 2.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -2.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -4.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -2.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -2.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 6.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -5.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 2.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 3.5423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.4577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0423 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 3.5423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 4.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 6.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 5.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -4.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -3.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -6.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 4.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 4.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 6.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 4.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 6.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 5.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -3.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -5.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -5.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -6.1417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 -6.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -6.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 -4.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 25 2 0 0 0 0 5 37 1 0 0 0 0 5 75 1 0 0 0 0 6 37 2 0 0 0 0 7 26 2 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 65 1 0 0 0 0 9 35 1 0 0 0 0 9 38 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 6 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 1 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 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 1 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 1 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 22 1 1 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 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 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 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 27 28 2 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 36 70 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END $$$$ XEO00605 Oltipraz -OEChem-04222009572D 19 20 0 0 0 0 0 0 0999 V2000 4.5691 0.9139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO00606 Colforsin -OEChem-04222009572D 63 65 0 1 0 0 0 0 0999 V2000 4.4094 -0.8604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -1.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 2.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 1.7189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -1.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 1.1743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0354 0.6743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3033 0.6743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3033 -0.3257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9454 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -0.3257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1533 2.2158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1694 -0.8257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9534 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 2.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 1.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9453 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4353 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -0.3465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5033 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -3.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 -0.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1473 2.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 -1.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5634 2.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 2.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 3.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 3.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 2.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 2.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -1.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -1.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9382 0.5496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5653 1.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9525 1.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8949 0.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7391 -0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 0.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 1.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 2.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 -0.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -0.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -1.7526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -0.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 -3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 -3.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -3.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 10 2 1 1 0 0 0 2 52 1 0 0 0 0 13 3 1 6 0 0 0 3 53 1 0 0 0 0 15 4 1 6 0 0 0 4 27 1 0 0 0 0 14 5 1 1 0 0 0 5 54 1 0 0 0 0 6 19 2 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 14 1 0 0 0 0 8 18 1 6 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 1 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 6 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 6 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END $$$$ XEO00607 Liarozole -OEChem-04222009582D 35 38 0 1 0 0 0 0 0999 V2000 2.0000 -0.2694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -2.0742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 1.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 2.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2120 -1.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 21 2 0 0 0 0 5 17 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ XEO00608 Tenidap -OEChem-04222009582D 30 32 0 0 0 0 0 0 0999 V2000 2.0000 1.1073 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 2.9816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 2.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -0.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 0.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 1.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -2.9816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -2.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 3.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$ XEO00609 MeIQx -OEChem-04222009582D 27 29 0 0 0 0 0 0 0999 V2000 3.8936 -1.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -0.1023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 1.1345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4819 0.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 2.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -2.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1088 -1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -2.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -3.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 -2.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 1.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 3.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 10 2 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ XEO00610 Afimoxifene -OEChem-04222009582D 58 60 0 0 0 0 0 0 0999 V2000 4.5981 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 3 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ XEO00611 Betulinic acid -OEChem-04222009582D 81 85 0 1 0 0 0 0 0999 V2000 2.5357 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 0.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.1372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8228 0.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7288 0.3836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0329 1.9113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3599 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4911 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 1.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8604 0.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0252 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 2.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 2.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2534 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 4.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 3.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 2.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26 1 1 1 0 0 0 1 75 1 0 0 0 0 2 28 1 0 0 0 0 2 79 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 1 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 6 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 6 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 1 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 1 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 6 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 6 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 1 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 26 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 31 1 6 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 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 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END $$$$ XEO00612 Diphenylcyclopropenone -OEChem-04222009582D 26 28 0 0 0 0 0 0 0999 V2000 2.0000 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00613 Epigallocatechin gallate -OEChem-04222009582D 51 54 0 1 0 0 0 0 0999 V2000 6.0682 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 1.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 1 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 33 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 1 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 26 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 23 2 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END $$$$ XEO00614 Salvin -OEChem-04222009592D 52 54 0 1 0 0 0 0 0999 V2000 2.9340 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 1.5440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 -0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9061 -2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -2.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -2.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 2.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -2.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -2.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -2.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -2.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -2.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -2.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -3.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -3.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -3.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -3.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -2.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -0.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8562 1.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 2.8939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8701 0.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7179 0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 1.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 2.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 3.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 46 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 25 1 6 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 1 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 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 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 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 $$$$ XEO00615 Procysteine -OEChem-04222009592D 14 14 0 1 0 0 0 0 0999 V2000 5.5929 1.1191 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.1681 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5929 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -0.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00616 Physostigmine heptyl -OEChem-04222009592D 59 61 0 1 0 0 0 0 0999 V2000 9.2693 -0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 1.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3857 -1.4106 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 13.2740 0.1268 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6200 0.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7740 -1.4120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5830 -0.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0836 -2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9650 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0777 -2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2740 0.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9650 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3373 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9496 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8618 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2466 -0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5685 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5973 0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 1.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2713 -0.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 -2.4867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1493 -2.9731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0131 -2.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6841 -2.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6006 -1.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4634 -2.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3294 -2.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5279 -1.6932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9273 -0.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1467 -0.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7648 -1.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3634 0.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2262 1.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3602 1.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7874 1.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1554 1.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 -0.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 1.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7135 1.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 0.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2051 -0.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 1.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 1.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 0.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 0.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 2.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 2.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 1.2855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 1.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 2.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 2.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 7 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 11 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 6 0 0 0 7 27 1 6 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 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 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 M END $$$$ XEO00617 Efletirizine -OEChem-04222009592D 52 54 0 0 0 0 0 0 0999 V2000 2.0000 -5.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 52 1 0 0 0 0 5 28 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END $$$$ XEO00618 Pinocembrin -OEChem-04222009592D 31 33 0 1 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 11 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 5 6 1 0 0 0 0 5 8 1 1 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 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 $$$$ XEO00619 Delphinidin -OEChem-04222009592D 34 35 0 0 0 0 0 0 0999 V2000 6.0682 -1.2704 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 6.0682 -0.2704 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 32 1 0 0 0 0 7 22 1 0 0 0 0 7 33 1 0 0 0 0 8 23 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ XEO00620 Lazabemide -OEChem-04222010002D 23 23 0 0 0 0 0 0 0999 V2000 9.4651 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO00621 Chitosan -OEChem-04222010002D 207215 0 1 0 0 0 0 0999 V2000 16.3933 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -7.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 7.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 7.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 8.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 -0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -6.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 4.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 5.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7235 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 -3.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2594 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5895 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1254 -0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7953 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4555 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6613 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9914 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5273 0.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 -3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 -1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1254 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4555 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6613 -0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -6.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7235 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 -3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -6.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -6.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -5.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3215 2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -5.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1876 2.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4555 2.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1876 3.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -6.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -6.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -5.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -6.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3215 4.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -4.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1254 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 5.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5895 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 5.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4555 6.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 5.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -5.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -6.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -6.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7235 6.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3215 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 7.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7234 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7952 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2390 -0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7749 -0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7952 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8060 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3108 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3419 0.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1768 0.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 -2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9293 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7749 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8060 0.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3311 -6.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3108 -0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7234 1.6550 0.0000 H 0 0 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0 0 90 94 1 0 0 0 0 90158 1 1 0 0 0 91159 1 0 0 0 0 91160 1 0 0 0 0 92 96 1 0 0 0 0 92161 1 1 0 0 0 93102 1 0 0 0 0 93164 1 1 0 0 0 94 97 1 0 0 0 0 94167 1 6 0 0 0 95170 1 0 0 0 0 95171 1 0 0 0 0 96100 1 0 0 0 0 96172 1 6 0 0 0 97 98 1 0 0 0 0 97173 1 1 0 0 0 98 99 1 0 0 0 0 98179 1 6 0 0 0 99103 1 0 0 0 0 99180 1 1 0 0 0 100182 1 1 0 0 0 102184 1 0 0 0 0 102185 1 0 0 0 0 103193 1 0 0 0 0 103194 1 0 0 0 0 104205 1 0 0 0 0 104206 1 0 0 0 0 104207 1 0 0 0 0 M END $$$$ XEO00622 AM-80 -OEChem-04222010022D 51 53 0 0 0 0 0 0 0999 V2000 7.2680 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7166 -2.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.1868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -0.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1241 -1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 51 1 0 0 0 0 3 26 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 46 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 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 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 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ XEO00623 SC-58125 -OEChem-04222010022D 38 40 0 0 0 0 0 0 0999 V2000 3.8968 -3.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 4.0784 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 3.8572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6816 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 0.2733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 -3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -3.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -4.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 0.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -0.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.1927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -4.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -4.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -4.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -0.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 25 2 0 0 0 0 21 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$ XEO00624 NCX-4016 -OEChem-04222010022D 37 38 0 0 0 0 0 0 0999 V2000 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 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 1.4631 -2.1900 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 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 11 2 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 16 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO00625 MGI-114 -OEChem-04222010032D 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 $$$$ XEO00626 Copper histidine -OEChem-04222010032D 39 38 0 1 0 0 0 0 0999 V2000 7.6097 -0.5858 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 8.5608 -0.2768 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0960 -1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 0.0833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7076 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7582 -1.5848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4629 0.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 1.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2582 -0.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9981 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2550 -0.6369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1724 0.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9492 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2582 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3039 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5672 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5095 -1.6878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2892 -1.8535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -0.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8446 -0.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 0.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7582 -2.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8937 0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 2.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0525 0.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 1.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1568 -1.1886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 31 1 0 0 0 0 14 8 1 1 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 15 9 1 6 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 11 19 1 0 0 0 0 11 23 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 3 1 2 2 -1 4 -1 M END $$$$ XEO00627 Torcetrapib -OEChem-04222010032D 66 68 0 1 0 0 0 0 0999 V2000 2.0000 0.3445 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -1.0230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 0.7052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 4.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4923 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4923 3.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 4.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 3.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -2.1830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -1.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3942 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2602 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -1.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 -0.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 0.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 1.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -2.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3023 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6823 -1.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 -2.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -4.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0482 -5.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 4.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 3.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 3.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -5.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 -4.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 11 29 1 0 0 0 0 11 38 1 0 0 0 0 12 26 2 0 0 0 0 13 29 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 17 15 1 1 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 1 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 30 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 55 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 M END $$$$ XEO00628 SNK-860 -OEChem-04222010032D 30 32 0 1 0 0 0 0 0999 V2000 2.0000 -0.5052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2902 -0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 -2.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -1.0689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -2.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.4811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3961 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.0189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3391 -1.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -0.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -1.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 2.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 2.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 9 6 1 6 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 6 0 0 0 12 23 1 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 M END $$$$ XEO00629 STA-4783 -OEChem-04222010042D 47 48 0 0 0 0 0 0 0999 V2000 5.4641 4.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 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 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.6900 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 8.0622 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 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 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ XEO00630 Sorbinil -OEChem-04222010042D 26 28 0 1 0 0 0 0 0999 V2000 2.0000 0.1324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2902 -0.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 -2.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -0.4312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 -1.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.1566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3961 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 1.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 0.7643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -0.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 1.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 2.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 1.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 7 5 1 6 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 M END $$$$ XEO00631 Candoxatrilat -OEChem-04222010062D 61 62 0 1 0 0 0 0 0999 V2000 4.5981 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 -0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 5.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 1.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 0.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 3.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 4.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 5.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 1.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 2.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 0.5301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -0.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -0.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 2.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 2.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 2.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 1.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 1.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -3.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.9236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 1.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 4.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 3.4123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 3.7879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 4.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 5.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 6.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 6.4217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 24 1 0 0 0 0 3 53 1 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 56 1 0 0 0 0 6 25 2 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 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 14 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 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END $$$$ XEO00632 Sodium arsenite -OEChem-04222010062D 4 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M CHG 2 2 1 3 -1 M END $$$$ XEO00633 SR-12813 -OEChem-04222010062D 75 75 0 0 0 0 0 0 0999 V2000 5.4641 -1.4510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0490 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 4.5981 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 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 3.3660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0860 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 2.3100 -0.9879 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 3.6760 -1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 3.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 3.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6135 -3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 -3.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -3.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -4.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -4.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -3.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -1.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 -3.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.5630 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 2 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 24 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 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 25 2 0 0 0 0 24 54 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 M END $$$$ XEO00634 Hydroxytamoxifen -OEChem-04222010072D 58 60 0 0 0 0 0 0 0999 V2000 5.4641 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ XEO00635 Piperine -OEChem-04222010072D 40 42 0 0 0 0 0 0 0999 V2000 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 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 8.0622 0.5000 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 9.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8923 0.0000 H 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 6.3301 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6510 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 21 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 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END $$$$ XEO00636 Xanthohumol -OEChem-04222010072D 48 49 0 0 0 0 0 0 0999 V2000 7.1962 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -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 5.4641 -2.3100 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 6.3301 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1900 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 8.9282 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ XEO00637 HK-001 -OEChem-04222010082D 26 27 0 0 0 0 0 0 0999 V2000 5.2619 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 1.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 2.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 3.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO00638 Omapatrilat -OEChem-04222010082D 51 53 0 1 0 0 0 0 0999 V2000 8.4354 -2.8923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 1.4777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 0.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9598 0.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 0.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -1.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2172 -1.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -0.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2172 -2.2688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1112 -0.7341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1112 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0172 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0172 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4604 -0.8678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4354 -0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4604 -2.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0996 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 0.5468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2358 0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 -3.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5701 -0.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7066 -3.2732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5048 -3.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6281 -1.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -0.6643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -2.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6281 -2.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 -0.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -1.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 -2.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4604 -3.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 0.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 1.0315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9526 1.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 0.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 1.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 2.2029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 3.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 3.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 20 2 1 6 0 0 0 2 46 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 14 8 1 6 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 1 0 0 0 10 12 1 0 0 0 0 10 18 1 6 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 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 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 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END $$$$ XEO00639 URB-597 -OEChem-04222010082D 47 49 0 0 0 0 0 0 0999 V2000 3.7320 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 25 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END $$$$ XEO00640 FK-435 -OEChem-04222010092D 58 60 0 0 0 0 0 0 0999 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 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 4.5000 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 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 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 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3100 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 4.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ XEO00641 JBT-101 -OEChem-04222010102D 65 67 0 1 0 0 0 0 0999 V2000 8.1147 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 2.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8569 4.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 4.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9807 0.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1147 1.4208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9807 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8907 1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0986 2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4807 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9807 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9967 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9928 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -2.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -5.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7135 0.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8475 1.8514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0953 0.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5024 1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 3.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4895 2.3468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 -1.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 -1.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0177 -0.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9807 -0.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6007 -0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9807 0.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4369 2.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 -1.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 1.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -0.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 0.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -0.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -1.7795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -2.0032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 -1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -2.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -1.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -2.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 -2.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 2.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -4.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8545 5.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 -3.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -4.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -5.1158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -5.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -5.1110 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 17 1 0 0 0 0 2 57 1 0 0 0 0 3 24 1 0 0 0 0 3 60 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 6 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 19 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 M END $$$$ XEO00642 Tetrathiomolybdate -OEChem-04222010102D 7 4 0 0 0 0 0 0 0999 V2000 2.5369 0.1550 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8450 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.5369 1.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M CHG 2 2 -1 3 -1 M END $$$$ XEO00643 Leukotriene B4 -OEChem-04222010102D 56 55 0 1 0 0 0 0 0999 V2000 11.5263 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8700 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 10.9893 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 50 1 0 0 0 0 17 2 1 6 0 0 0 2 54 1 0 0 0 0 3 20 1 0 0 0 0 3 56 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 38 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 55 1 0 0 0 0 M END $$$$ XEO00644 Isoquercitrin -OEChem-04222010112D 53 56 0 1 0 0 0 0 0999 V2000 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 17 2 1 1 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 3 41 1 0 0 0 0 14 4 1 6 0 0 0 4 42 1 0 0 0 0 15 5 1 6 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 1 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END $$$$ XEO00645 Genistin -OEChem-04222010112D 51 54 0 1 0 0 0 0 0999 V2000 5.1350 -2.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 0.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 0.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 5.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -4.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9026 3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6346 3.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 4.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 4.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1650 1.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 2.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 2.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 4.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1766 4.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 6.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 1 0 0 0 3 39 1 0 0 0 0 12 4 1 6 0 0 0 4 40 1 0 0 0 0 13 5 1 6 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 1 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END $$$$ XEO00646 Epsilon-viniferin -OEChem-04222010122D 56 60 0 1 0 0 0 0 0999 V2000 5.5443 -3.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 1.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.7903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1279 -2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 -1.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 -3.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 -0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2475 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -3.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -1.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -3.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6689 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3152 1.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 2.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.2150 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 18 1 0 0 0 0 2 48 1 0 0 0 0 3 22 1 0 0 0 0 3 49 1 0 0 0 0 4 23 1 0 0 0 0 4 50 1 0 0 0 0 5 27 1 0 0 0 0 5 51 1 0 0 0 0 6 34 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 1 0 0 0 7 35 1 0 0 0 0 8 12 1 6 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 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 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 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 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 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 33 55 1 0 0 0 0 M END $$$$ XEO00647 Acteoside -OEChem-04222010122D 80 83 0 1 0 0 0 0 0999 V2000 9.7942 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 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 9.7942 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 -4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 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 4.5981 -2.7500 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 -3.2500 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 10.3312 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3700 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 10.6603 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5600 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 12.9292 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 20 1 1 6 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 17 4 1 6 0 0 0 4 29 1 0 0 0 0 22 5 1 1 0 0 0 5 28 1 0 0 0 0 18 6 1 6 0 0 0 6 60 1 0 0 0 0 21 7 1 1 0 0 0 7 61 1 0 0 0 0 23 8 1 1 0 0 0 8 62 1 0 0 0 0 24 9 1 6 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 66 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 76 1 0 0 0 0 13 39 1 0 0 0 0 13 77 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 1 0 0 0 19 48 1 0 0 0 0 20 21 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 51 1 0 0 0 0 23 24 1 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 27 1 1 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0 M END $$$$ XEO00648 Puerarin -OEChem-04222010122D 50 53 0 1 0 0 0 0 0999 V2000 5.1350 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 3.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 3.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.1121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.6121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.6121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.1121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 2.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 3.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 3.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -0.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 3.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 1.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 4.5354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 3.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 10 2 1 1 0 0 0 2 38 1 0 0 0 0 11 3 1 6 0 0 0 3 39 1 0 0 0 0 13 4 1 1 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 1 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 6 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 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 26 28 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 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END $$$$ XEO00649 Geldanamycin -OEChem-04222010122D 80 81 0 1 0 0 0 0 0999 V2000 8.0833 -2.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 -0.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -1.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3080 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -2.1912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6350 -1.2429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6350 -1.2429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9846 -3.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7904 -3.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4279 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7805 -2.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7464 -1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9980 -1.1543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6354 -2.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 -1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -1.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3196 -2.4847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 -1.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -3.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -3.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 -3.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -2.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -0.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3520 -4.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2288 -4.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2288 -3.1847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 -0.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 -0.0669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4853 0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 3.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 26 1 0 0 0 0 15 2 1 6 0 0 0 2 56 1 0 0 0 0 23 3 1 1 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 27 5 1 1 0 0 0 5 37 1 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 67 1 0 0 0 0 11 34 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 1 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 6 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 39 1 0 0 0 0 33 68 1 0 0 0 0 35 38 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 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END $$$$ XEO00650 Sphingosine 1-phosphate -OEChem-04222010122D 63 62 0 1 0 0 0 0 0999 V2000 3.4030 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1674 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5474 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 21 2 1 1 0 0 0 2 61 1 0 0 0 0 3 25 1 0 0 0 0 4 62 1 0 0 0 0 5 63 1 0 0 0 0 22 7 1 6 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END $$$$ XEO00651 Irosustat -OEChem-04222010122D 36 38 0 0 0 0 0 0 0999 V2000 7.6725 -2.1165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 1.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 3.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6686 -1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6725 -2.1127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 -2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 -3.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 0.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -0.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 1.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 1.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 2.9328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 2.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 2.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -0.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3260 0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -1.7607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2144 -3.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1406 -3.4286 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 7 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 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 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO00652 Seocalcitol -OEChem-04222010122D 79 81 0 1 0 0 0 0 0999 V2000 2.0000 -5.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2563 4.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.4006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4103 0.9041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.8546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.9006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -5.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 4.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 4.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0716 5.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4840 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8159 6.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4346 3.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -1.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1593 -1.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -0.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 1.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.9833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 3.0130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 3.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 1.5994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 3.4728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 2.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8853 4.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7440 5.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 5.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8644 3.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3967 2.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4489 5.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2300 5.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2774 6.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 6.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2420 2.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0239 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 3.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 6 0 0 0 1 67 1 0 0 0 0 25 2 1 1 0 0 0 2 68 1 0 0 0 0 3 28 1 0 0 0 0 3 73 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 34 1 6 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 6 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 6 0 0 0 11 17 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 17 19 2 0 0 0 0 17 54 1 0 0 0 0 18 20 2 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 27 2 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 30 70 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 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END $$$$ XEO00653 Icaritin -OEChem-04222010132D 47 49 0 0 0 0 0 0 0999 V2000 6.0682 -0.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -2.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -1.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -1.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.9719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -2.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -3.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -3.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -3.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -3.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -2.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7784 -2.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -3.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0184 -2.6481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 14 2 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 26 2 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ XEO00654 Icariin -OEChem-04222010132D 88 92 0 1 0 0 0 0 0999 V2000 5.1350 -2.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 5.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 4.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 4.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 0.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 0.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 3.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -4.2873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0423 4.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1744 4.2886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -3.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9064 4.2819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1705 3.2886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9026 3.2819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 2.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 1.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6370 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 1.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6447 -2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 2.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 3.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 2.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5222 -4.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3767 -2.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9628 2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 5.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 4.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 4.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 2.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 2.6619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 3.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 2.2538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 6.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 4.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 5.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -1.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 -1.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8445 -1.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1102 -3.0704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -0.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 3.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 0.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 3.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9023 -4.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -4.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1422 -4.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6908 -3.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9112 -2.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0626 -2.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6507 2.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4985 2.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2748 3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 22 3 1 1 0 0 0 3 28 1 0 0 0 0 25 4 1 6 0 0 0 4 30 1 0 0 0 0 16 5 1 1 0 0 0 5 64 1 0 0 0 0 17 6 1 6 0 0 0 6 65 1 0 0 0 0 18 7 1 6 0 0 0 7 66 1 0 0 0 0 20 8 1 1 0 0 0 8 67 1 0 0 0 0 21 9 1 6 0 0 0 9 68 1 0 0 0 0 23 10 1 1 0 0 0 10 69 1 0 0 0 0 11 26 1 0 0 0 0 11 73 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 75 1 0 0 0 0 14 33 2 0 0 0 0 15 45 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 1 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 1 0 0 0 24 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 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 41 44 2 0 0 0 0 41 77 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 45 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0 M END $$$$ XEO00655 Thiomalates -OEChem-04222010132D 13 12 0 1 0 0 0 0 0999 V2000 4.5981 -1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 2 -1 4 -1 M END $$$$ XEO00656 Sulindac sulfide -OEChem-04222010132D 41 43 0 0 0 0 0 0 0999 V2000 3.1836 3.4109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -4.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -2.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -3.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 2.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -3.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -3.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 0.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -1.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 2.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 1.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 3.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -4.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 4.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 4.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 4.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 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 12 1 0 0 0 0 9 13 2 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 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 M END $$$$ XEO00657 Antimony -OEChem-04222010132D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Sb 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ XEO00658 Bakuchiol -OEChem-04222010132D 43 43 0 1 0 0 0 0 0999 V2000 2.8660 -4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9050 0.0000 C 0 0 2 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 4.5981 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.9050 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 4.7320 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.7710 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 5.4641 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.2850 0.0000 H 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 5.0420 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 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 27 1 0 0 0 0 7 11 2 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 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 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 M END $$$$ XEO00659 Exisulind -OEChem-04222010142D 43 45 0 0 0 0 0 0 0999 V2000 3.1836 3.5140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -4.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -2.4356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 4.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 2.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -2.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -3.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 1.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -3.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -3.5934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -1.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 2.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 1.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 3.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 4.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 4.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0543 3.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -4.2583 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 22 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 3 43 1 0 0 0 0 4 23 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END $$$$ XEO00660 7-hydroxymethotrexate -OEChem-04222010142D 56 58 0 1 0 0 0 0 0999 V2000 5.1350 -4.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9879 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -2.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8232 4.0226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7292 2.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8116 0.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5933 4.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5121 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8232 1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7292 3.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -1.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 2.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 1.8803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -2.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -0.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 1.0249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3449 0.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2711 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1315 3.7042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5910 4.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 51 1 0 0 0 0 2 22 2 0 0 0 0 3 28 2 0 0 0 0 4 29 2 0 0 0 0 5 32 1 0 0 0 0 5 54 1 0 0 0 0 6 32 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 15 8 1 6 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 21 2 0 0 0 0 9 30 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 10 50 1 0 0 0 0 11 31 2 0 0 0 0 11 34 1 0 0 0 0 12 33 1 0 0 0 0 12 34 2 0 0 0 0 13 33 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 34 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 M END $$$$ XEO00661 IPI-504 -OEChem-04222010152D 85 86 0 1 0 0 0 0 0999 V2000 8.0833 -3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -2.1742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3080 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 -2.4154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6350 -1.4671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6350 -1.4671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9846 -3.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4279 -1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7805 -2.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7464 -1.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9980 -1.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6354 -2.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 -1.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3196 -2.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8141 -2.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -3.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8672 -4.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5934 -3.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 -0.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -2.6431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -0.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -2.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5185 -3.5594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2778 -3.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -1.7466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -0.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 3.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 3.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 -0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 26 1 0 0 0 0 15 2 1 1 0 0 0 2 58 1 0 0 0 0 23 3 1 6 0 0 0 3 36 1 0 0 0 0 27 4 1 6 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 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 18 1 1 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 1 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END $$$$ XEO00662 R-76713 -OEChem-04222010152D 36 39 0 1 0 0 0 0 0999 V2000 2.0000 -2.2694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -2.0742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 -1.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 0.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 0.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 -3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9858 1.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 -0.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0523 0.6403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5519 1.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 1.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 2.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 23 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 7 18 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 1 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ XEO00663 Satraplatin -OEChem-04222010152D 43 39 0 0 0 0 0 0 0999 V2000 5.8924 1.5938 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 2.3009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 0.8867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 2.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 1.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 8.6626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 7.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 7.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 7.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 6.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 6.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 5.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2726 2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 7.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 7.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 7.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 7.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 7.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 6.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 5.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 5.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 6.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 5.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 5.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 8.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3555 8.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4391 2.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 0.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 2.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8342 3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 4.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 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 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 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 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 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 16 18 1 0 0 0 0 17 19 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 M END $$$$ XEO00664 CI-1040 -OEChem-04222010152D 39 41 0 0 0 0 0 0 0999 V2000 9.4282 3.4330 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 3.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -2.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -3.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -4.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -4.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -3.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -0.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 M END $$$$ XEO00665 Bufalin -OEChem-04222010162D 62 66 0 1 0 0 0 0 0999 V2000 7.9288 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1177 3.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -2.0043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.5043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -2.0112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -3.0528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.1996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0789 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1857 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8285 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8070 2.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.4236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -0.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.9303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.0764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4658 -2.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 1.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5783 0.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4145 2.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 58 1 0 0 0 0 23 2 1 1 0 0 0 2 61 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 1 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 6 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 1 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 1 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 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 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 M END $$$$ XEO00666 R-115866 -OEChem-04222010162D 50 53 0 1 0 0 0 0 0999 V2000 4.6783 3.3358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 -1.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.9330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2619 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 -0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -2.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -3.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -4.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -3.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -2.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 0.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6581 0.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 0.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3023 -1.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 3.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 20 2 0 0 0 0 4 16 2 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 21 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 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 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ XEO00667 PD-0325901 -OEChem-04222010162D 40 41 0 1 0 0 0 0 0999 V2000 10.3312 3.9050 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 13 6 1 6 0 0 0 6 39 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 19 2 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 19 1 0 0 0 0 10 35 1 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 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$ XEO00668 SR-13668 -OEChem-04222010162D 54 58 0 0 0 0 0 0 0999 V2000 2.4777 2.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 -3.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0396 4.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -2.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 2.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 0.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 3.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 2.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 3.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 2.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 4.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 -0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 4.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4552 3.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 4.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 3.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4494 3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -4.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0338 4.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6240 5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 1.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 4.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 2.4331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -1.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 5.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3953 5.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0977 3.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 4.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 3.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -4.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -3.8731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 3.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 4.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -4.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -5.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -5.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1245 4.8692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9899 5.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1235 5.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 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 29 31 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END $$$$ XEO00669 ZD4054 -OEChem-04222010162D 46 49 0 0 0 0 0 0 0999 V2000 5.4641 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7078 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3769 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 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 9.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 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 10.8769 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1291 1.7688 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 12 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 23 2 0 0 0 0 8 18 2 0 0 0 0 8 27 1 0 0 0 0 9 24 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 11 30 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M END $$$$ XEO00670 CHF-5074 -OEChem-04222010162D 32 34 0 0 0 0 0 0 0999 V2000 2.0000 -3.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 1.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 2.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO00671 Endoxifen -OEChem-04222010172D 55 57 0 0 0 0 0 0 0999 V2000 5.4641 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 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 4.5981 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 4.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 52 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 51 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 19 2 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 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 2 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 25 27 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 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END $$$$ XEO00672 TOK-001 -OEChem-04222010172D 61 66 0 1 0 0 0 0 0999 V2000 2.5357 -3.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.2744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 2.8838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -1.4809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1319 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6021 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1319 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9979 1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9979 3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8640 1.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8640 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -1.8261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -3.6702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0786 -0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9979 0.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9979 3.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4009 1.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4009 2.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 56 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 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 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 25 1 0 0 0 0 23 26 2 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END $$$$ XEO00673 ZIO-101 -OEChem-04222010172D 45 44 0 1 0 0 0 0 0999 V2000 7.7331 -1.9050 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 -1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 19 2 0 0 0 0 7 23 1 0 0 0 0 7 45 1 0 0 0 0 8 23 2 0 0 0 0 12 9 1 6 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 33 1 0 0 0 0 15 11 1 1 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END $$$$ XEO00674 Acyline -OEChem-04222010192D 212218 0 1 0 0 0 0 0999 V2000 2.0000 4.2823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2499 -6.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6751 -9.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 1.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 4.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0910 -7.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 -9.6759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.2177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 6.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5557 -5.7122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5776 -5.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0776 -5.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7467 -4.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2989 -6.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8341 -8.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1244 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6244 -2.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7852 -7.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6262 -9.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6244 -2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9904 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 4.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1244 4.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9904 5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.7823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 9.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 7.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 6.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4202 9.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 10.2823 0.0000 C 0 0 0 0 0 0 0 0 0 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0 0 0 4.9272 1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 6.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 9.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 6.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 6.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 5.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 6.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 6.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 9.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 10.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 10.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 10.2823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 7.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 9.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1103 1 0 0 0 0 2 35 2 0 0 0 0 3 37 2 0 0 0 0 4 42 2 0 0 0 0 5 48 2 0 0 0 0 6 52 2 0 0 0 0 7 58 2 0 0 0 0 8 67 2 0 0 0 0 9 71 1 0 0 0 0 9186 1 0 0 0 0 10 73 2 0 0 0 0 11 79 2 0 0 0 0 12 81 2 0 0 0 0 13 84 2 0 0 0 0 14 95 2 0 0 0 0 15100 2 0 0 0 0 16 31 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 36 17 1 6 0 0 0 17 42 1 0 0 0 0 17123 1 0 0 0 0 18 37 1 0 0 0 0 43 18 1 6 0 0 0 18124 1 0 0 0 0 41 19 1 1 0 0 0 19 52 1 0 0 0 0 19134 1 0 0 0 0 20 45 1 0 0 0 0 20 51 1 0 0 0 0 20138 1 0 0 0 0 21 48 1 0 0 0 0 21149 1 0 0 0 0 21150 1 0 0 0 0 53 22 1 6 0 0 0 22 58 1 0 0 0 0 22157 1 0 0 0 0 59 23 1 1 0 0 0 23 67 1 0 0 0 0 23163 1 0 0 0 0 68 24 1 6 0 0 0 24 73 1 0 0 0 0 24169 1 0 0 0 0 25 66 1 0 0 0 0 25 81 1 0 0 0 0 25173 1 0 0 0 0 72 26 1 1 0 0 0 26 79 1 0 0 0 0 26179 1 0 0 0 0 77 27 1 1 0 0 0 27 84 1 0 0 0 0 27183 1 0 0 0 0 28 78 1 0 0 0 0 28 95 1 0 0 0 0 28187 1 0 0 0 0 82 29 1 6 0 0 0 29100 1 0 0 0 0 29191 1 0 0 0 0 30 90 1 0 0 0 0 30104 2 0 0 0 0 31 32 1 0 0 0 0 31 37 1 6 0 0 0 31111 1 0 0 0 0 32 33 1 0 0 0 0 32112 1 0 0 0 0 32113 1 0 0 0 0 33 34 1 0 0 0 0 33114 1 0 0 0 0 33115 1 0 0 0 0 34116 1 0 0 0 0 34117 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36118 1 0 0 0 0 38 39 1 0 0 0 0 38119 1 0 0 0 0 38120 1 0 0 0 0 39 40 1 0 0 0 0 39121 1 0 0 0 0 39122 1 0 0 0 0 40 45 1 0 0 0 0 40125 1 0 0 0 0 40126 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 41127 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 43128 1 0 0 0 0 44 46 1 0 0 0 0 44129 1 0 0 0 0 44130 1 0 0 0 0 45131 1 0 0 0 0 45132 1 0 0 0 0 46 49 1 0 0 0 0 46 50 1 0 0 0 0 46133 1 0 0 0 0 47135 1 0 0 0 0 47136 1 0 0 0 0 47137 1 0 0 0 0 49139 1 0 0 0 0 49140 1 0 0 0 0 49141 1 0 0 0 0 50142 1 0 0 0 0 50143 1 0 0 0 0 50144 1 0 0 0 0 51 55 1 0 0 0 0 51 56 1 0 0 0 0 51145 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53146 1 0 0 0 0 54 57 1 0 0 0 0 54147 1 0 0 0 0 54148 1 0 0 0 0 55151 1 0 0 0 0 55152 1 0 0 0 0 55153 1 0 0 0 0 56154 1 0 0 0 0 56155 1 0 0 0 0 56156 1 0 0 0 0 57 61 2 0 0 0 0 57 62 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59158 1 0 0 0 0 60 63 1 0 0 0 0 60159 1 0 0 0 0 60160 1 0 0 0 0 61 64 1 0 0 0 0 61161 1 0 0 0 0 62 65 2 0 0 0 0 62162 1 0 0 0 0 63 69 2 0 0 0 0 63 70 1 0 0 0 0 64 66 2 0 0 0 0 64164 1 0 0 0 0 65 66 1 0 0 0 0 65165 1 0 0 0 0 67 68 1 0 0 0 0 68 71 1 0 0 0 0 68166 1 0 0 0 0 69 74 1 0 0 0 0 69167 1 0 0 0 0 70 75 2 0 0 0 0 70168 1 0 0 0 0 71170 1 0 0 0 0 71171 1 0 0 0 0 72 73 1 0 0 0 0 72 76 1 0 0 0 0 72172 1 0 0 0 0 74 78 2 0 0 0 0 74174 1 0 0 0 0 75 78 1 0 0 0 0 75175 1 0 0 0 0 76 83 1 0 0 0 0 76176 1 0 0 0 0 76177 1 0 0 0 0 77 79 1 0 0 0 0 77 80 1 0 0 0 0 77178 1 0 0 0 0 80 86 1 0 0 0 0 80180 1 0 0 0 0 80181 1 0 0 0 0 81 88 1 0 0 0 0 82 84 1 0 0 0 0 82 85 1 0 0 0 0 82182 1 0 0 0 0 83 89 1 0 0 0 0 83 90 2 0 0 0 0 85 87 1 0 0 0 0 85184 1 0 0 0 0 85185 1 0 0 0 0 86 91 2 0 0 0 0 86 92 1 0 0 0 0 87 93 2 0 0 0 0 87 94 1 0 0 0 0 88188 1 0 0 0 0 88189 1 0 0 0 0 88190 1 0 0 0 0 89 98 2 0 0 0 0 89192 1 0 0 0 0 90193 1 0 0 0 0 91101 1 0 0 0 0 91194 1 0 0 0 0 92102 2 0 0 0 0 92195 1 0 0 0 0 93 96 1 0 0 0 0 93196 1 0 0 0 0 94 99 2 0 0 0 0 94197 1 0 0 0 0 95106 1 0 0 0 0 96 97 1 0 0 0 0 96105 2 0 0 0 0 97 99 1 0 0 0 0 97107 2 0 0 0 0 98104 1 0 0 0 0 98199 1 0 0 0 0 99198 1 0 0 0 0 100108 1 0 0 0 0 101103 2 0 0 0 0 101200 1 0 0 0 0 102103 1 0 0 0 0 102201 1 0 0 0 0 104202 1 0 0 0 0 105109 1 0 0 0 0 105203 1 0 0 0 0 106204 1 0 0 0 0 106205 1 0 0 0 0 106206 1 0 0 0 0 107110 1 0 0 0 0 107207 1 0 0 0 0 108208 1 0 0 0 0 108209 1 0 0 0 0 108210 1 0 0 0 0 109110 2 0 0 0 0 109211 1 0 0 0 0 110212 1 0 0 0 0 M END $$$$ XEO00675 NVP-BKM120 -OEChem-04222010192D 50 53 0 0 0 0 0 0 0999 V2000 5.2690 0.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 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 6.0010 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -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 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 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 5.3905 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -3.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 10 26 1 0 0 0 0 10 29 2 0 0 0 0 11 29 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 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 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 M END $$$$ XEO00676 CX157 -OEChem-04222010192D 31 33 0 0 0 0 0 0 0999 V2000 5.5301 1.0144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.6564 -1.5197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2956 -0.1523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 -1.8805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 1.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 1.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7923 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3286 -0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5315 -0.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 M END $$$$ XEO00677 Stemregenin 1 -OEChem-04222010202D 54 58 0 0 0 0 0 0 0999 V2000 3.7899 4.0082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -3.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 2.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -0.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 2.8102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4091 1.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 1.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7198 3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9927 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6983 3.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0519 4.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 3.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -2.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 3.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6127 1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8261 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3049 3.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 4.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5134 4.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6378 4.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 3.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 -0.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -0.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1338 -0.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -2.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 -1.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 4.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 3.4047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -3.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -1.0698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.8648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -4.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -1.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -4.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 31 1 0 0 0 0 2 54 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ XEO00678 Dinaciclib -OEChem-04222010202D 57 60 0 1 0 0 0 0 0999 V2000 5.4641 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.3647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5600 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 2.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4400 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 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 2.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5655 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 2.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 2.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6934 1.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1722 2.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4377 3.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 22 2 0 0 0 0 8 26 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 1 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 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 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 2 2 -1 8 1 M END $$$$ XEO00679 GSK-369796 -OEChem-04222010202D 51 51 0 0 0 0 0 0 0999 V2000 0.0000 0.6305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 9.0730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 11.5923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 6.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 5.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 3.6546 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 8.7263 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 4.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 6.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 5.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 5.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 3.6546 0.0000 C 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 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 4.3961 2.1546 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 4.3961 1.1546 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 7.8602 4.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 6.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 6.1296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 5.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 6.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2823 6.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6893 4.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5363 4.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 5.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 6.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9163 7.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 6.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6651 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 5.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 2.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 6.9646 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 4.9331 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 9.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5646 11.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 50 1 0 0 0 0 3 51 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 M END $$$$ XEO00680 Lanthanum Chloride Hydroxide -OEChem-04222010212D 4 1 0 0 0 0 0 0 0999 V2000 3.0000 2.5000 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.0000 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 M CHG 2 2 -1 3 -1 M END $$$$ XEO00681 CB-839 -OEChem-04222010212D 64 67 0 0 0 0 0 0 0999 V2000 16.7700 -0.8307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.7900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6147 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9609 0.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9391 0.7785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4336 -0.1921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5982 1.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4391 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0159 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0214 0.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6037 1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1970 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7847 3.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1860 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7793 2.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6858 -0.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8450 -0.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5732 0.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5804 2.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5326 3.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8026 1.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1437 3.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 32 1 0 0 0 0 5 40 1 0 0 0 0 6 27 2 0 0 0 0 7 31 2 0 0 0 0 8 11 1 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 23 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 11 23 2 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 13 31 1 0 0 0 0 13 54 1 0 0 0 0 14 35 1 0 0 0 0 14 38 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 32 1 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 31 1 0 0 0 0 30 35 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 32 34 2 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 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 39 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END $$$$ XEO00682 Nolatrexed -OEChem-04222010222D 32 34 0 0 0 0 0 0 0999 V2000 4.5921 -0.8174 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 -0.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 2.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -2.3473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 0.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.8372 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 3.1388 2.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 2.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 0.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -0.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -0.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 0.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.2174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 2.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6095 1.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -3.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 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 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO00683 Curcumin -OEChem-04222010082D 47 48 0 0 0 0 0 0 0999 V2000 2.8660 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 6.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 5.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ XEO00684 Carbidopa + levodopa -OEChem-04222010022D 55 55 0 1 0 0 0 0 0999 V2000 1.6350 5.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 14.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 9.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 8.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 14.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 12.8521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2690 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 5.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 12.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 13.3521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 11.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 11.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 11.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 14.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 10.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 10.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 9.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 4.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 4.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 4.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 13.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 12.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 12.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 6.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 11.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 11.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 13.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 12.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 10.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 15.4721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 10.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 8.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 45 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 23 1 0 0 0 0 4 52 1 0 0 0 0 5 27 1 0 0 0 0 5 53 1 0 0 0 0 6 28 1 0 0 0 0 6 54 1 0 0 0 0 7 30 1 0 0 0 0 7 55 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 12 9 1 1 0 0 0 9 36 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 22 11 1 1 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END $$$$ XEO00685 Aminoflavone -OEChem-04222010192D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00686 Silibinin B -OEChem-04222010082D 57 61 0 1 0 0 0 0 0999 V2000 10.4645 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4722 -1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7965 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7888 1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 -0.2767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3363 -1.2767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9343 0.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8003 -0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6004 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1965 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2042 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0645 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9285 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0567 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6606 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4140 -1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -0.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0544 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7462 -3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7864 2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9727 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1963 0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 0.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 15 4 1 6 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 1 0 0 0 11 36 1 0 0 0 0 12 20 1 6 0 0 0 12 37 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ XEO00687 Edelfosine -OEChem-04222009262D 93 92 0 1 0 0 0 0 0999 V2000 6.3301 -0.5670 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.2990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8301 -1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.4545 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 26.2487 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9870 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7190 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4511 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5201 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3171 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1831 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3861 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2521 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0492 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9152 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1181 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5587 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9387 0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.9700 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 6 1 0 0 0 0 1 7 2 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 4 34 1 0 0 0 0 5 32 1 0 0 0 0 5 35 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 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 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 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 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 22 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 28 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 29 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 30 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 33 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 32 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 32 34 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO00688 Zopolrestat -OEChem-04222009262D 41 44 0 0 0 0 0 0 0999 V2000 7.3672 0.4163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3390 0.2071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3390 -0.7929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3390 1.2071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 1.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3390 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3390 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 1.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5290 -1.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 -1.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 15 2 0 0 0 0 6 29 1 0 0 0 0 6 41 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 16 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 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 29 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END $$$$ XEO00689 AA-861 -OEChem-04222009262D 50 50 0 0 0 0 0 0 0999 V2000 5.4641 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 C 0 0 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 4.5981 -1.1550 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 4.5981 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6550 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 5.4641 -0.6550 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 5.4641 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -6.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -5.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 4.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 5.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 2 0 0 0 0 3 24 1 0 0 0 0 3 50 1 0 0 0 0 4 5 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 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 3 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END $$$$ XEO00690 DuP-697 -OEChem-04222009282D 35 37 0 0 0 0 0 0 0999 V2000 7.7010 3.6739 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -2.6739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 2.8649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -2.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 1.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0162 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0119 1.7223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -4.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 -3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 2.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 2.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 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 27 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ XEO00691 Embelin -OEChem-04222009282D 47 47 0 0 0 0 0 0 0999 V2000 2.5369 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 2.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 4.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 3.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 3.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 4.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 46 1 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 3 47 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 M END $$$$ XEO00692 Emodin -OEChem-04222009282D 30 32 0 0 0 0 0 0 0999 V2000 3.7817 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -1.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 -0.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO00693 Harmaline -OEChem-04222009292D 30 32 0 0 0 0 0 0 0999 V2000 2.6720 -0.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 0.8518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 -0.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3617 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5880 -2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 -1.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9959 -1.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -2.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 1.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8909 1.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4839 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 1.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -0.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 24 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO00694 LG-100268 -OEChem-04222009302D 56 59 0 0 0 0 0 0 0999 V2000 2.5369 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 -1.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3591 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 -1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8491 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 1.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8491 1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 -1.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -2.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4747 -2.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 -1.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4742 -1.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 -0.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4742 1.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3085 -2.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1528 -2.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3895 -1.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 -1.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5329 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 -2.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3895 1.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1528 2.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3085 2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 2.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5329 2.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3158 1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 1.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 0.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 56 1 0 0 0 0 2 27 2 0 0 0 0 3 14 2 0 0 0 0 3 25 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 14 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 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 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$ XEO00695 REV-5901 -OEChem-04222009322D 50 52 0 1 0 0 0 0 0999 V2000 10.7282 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4603 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.3263 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0583 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1957 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9928 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8588 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0617 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9278 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7248 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5908 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7938 0.7076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7483 -0.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5953 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3683 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -0.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 40 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 17 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 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 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END $$$$ XEO00696 Iodoacetate -OEChem-04222009322D 8 7 0 0 0 0 0 0 0999 V2000 5.1350 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ XEO00697 Tetramethylpyrazine -OEChem-04222009392D 22 22 0 0 0 0 0 0 0999 V2000 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END $$$$ XEO00698 AM-2282 -OEChem-04222009572D 61 68 0 1 0 0 0 0 0999 V2000 5.4017 2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -1.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6768 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 -0.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 1.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.0555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3444 -1.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 0.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6522 -0.4260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6650 1.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8750 0.2034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2334 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 -0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3494 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1827 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3429 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9536 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0251 -0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4864 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0598 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -3.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1275 2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 3.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8815 3.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -0.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 2.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 0.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 1.2593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 1.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -0.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -1.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -0.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8856 -2.2187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 -2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 -2.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7099 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5386 3.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 -1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6578 2.1157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 1.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 1.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -2.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -2.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -3.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -4.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 4.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3501 3.7463 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 9 2 1 6 0 0 0 2 31 1 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 11 6 1 6 0 0 0 6 30 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 6 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 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 23 1 0 0 0 0 19 28 2 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 27 33 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 35 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 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 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 M END $$$$ XEO00699 BW-755C -OEChem-04222009572D 26 27 0 0 0 0 0 0 0999 V2000 2.3660 -1.6581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0241 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.3901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 1.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 2.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 2.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 3.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 2.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ XEO00700 Mevastatin -OEChem-04222009582D 62 64 0 1 0 0 0 0 0999 V2000 6.3465 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 2.0427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3580 1.5080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2067 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -1.0018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0553 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 1.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 1.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 2.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4732 3.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 4.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 -0.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6646 -1.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2741 -0.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0196 -0.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -1.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6271 -2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 -2.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -3.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -2.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 21 3 1 6 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 1 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 1 0 0 0 8 14 1 0 0 0 0 8 19 1 1 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 18 13 1 1 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ XEO00701 Beta-carboline -OEChem-04222009582D 21 23 0 0 0 0 0 0 0999 V2000 4.5274 0.8518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -0.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -2.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -2.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 1.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO00702 Baicalin -OEChem-04222009582D 50 53 0 1 0 0 0 0 0999 V2000 5.1350 -1.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 1.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 3.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.8659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.8659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.8659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.8659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 2.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 3.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3832 2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5229 4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2511 3.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 4.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2550 4.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 3.8234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3808 2.0559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 4.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7868 2.8605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3933 5.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7931 4.4805 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 15 2 1 1 0 0 0 2 18 1 0 0 0 0 12 3 1 1 0 0 0 3 38 1 0 0 0 0 13 4 1 6 0 0 0 4 39 1 0 0 0 0 14 5 1 6 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 17 2 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 20 1 0 0 0 0 9 44 1 0 0 0 0 10 23 1 0 0 0 0 10 45 1 0 0 0 0 11 24 2 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 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 1 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 43 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 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END $$$$ XEO00703 Flosulide -OEChem-04222010002D 37 39 0 0 0 0 0 0 0999 V2000 3.0000 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 0.7553 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 4.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 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 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2933 -2.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -0.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 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 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ XEO00704 ICI-118551 -OEChem-04222010022D 47 48 0 1 0 0 0 0 0999 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 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 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -1.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -0.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -2.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -1.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -3.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 3.4860 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 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 11 2 1 1 0 0 0 2 47 1 0 0 0 0 9 3 1 1 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 5 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 21 1 0 0 0 0 5 22 1 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 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 M END $$$$ XEO00705 Norverapamil -OEChem-04222010022D 68 69 0 1 0 0 0 0 0999 V2000 2.8660 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 3.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.5179 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 5.4641 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.3481 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 5.4641 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5981 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -0.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -0.5601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 1.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 0.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9904 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 0.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 0.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 1.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 2.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 3.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2881 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1350 5.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2881 5.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0611 4.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0611 1.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9081 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1350 1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END $$$$ XEO00706 Tripterine -OEChem-04222010022D 71 75 0 1 0 0 0 0 0999 V2000 2.6200 -2.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2545 2.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4351 3.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -0.8139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0046 -1.3208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7806 -1.3139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9966 -2.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7967 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 -0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 0.1861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1299 -1.2846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7806 0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -3.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5406 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4467 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4467 -0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4467 2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2545 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -1.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -2.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4058 -2.2399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5013 -3.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -3.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 0.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 0.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -3.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -0.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 -0.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -2.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -2.1239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9566 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -3.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 -3.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 -3.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5334 -1.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2666 1.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6466 1.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0266 1.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 -0.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 0.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9824 -1.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 2.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9425 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7903 -0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5666 0.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2521 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 67 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 3 71 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 1 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 6 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 6 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 6 0 0 0 16 19 1 0 0 0 0 16 25 1 6 0 0 0 16 26 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 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 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 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 $$$$ XEO00707 JTE-522 -OEChem-04222010032D 42 44 0 0 0 0 0 0 0999 V2000 5.6622 2.5189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 1.5189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -2.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 2.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 2.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -3.0199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 3.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -2.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 -0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -2.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -0.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -2.1416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -2.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -0.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 -0.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 -4.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 -4.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 -3.4645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0652 1.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1991 3.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 3.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 41 1 0 0 0 0 7 42 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 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ XEO00708 Miltirone -OEChem-04222010032D 43 45 0 0 0 0 0 0 0999 V2000 4.6497 1.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7922 1.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3957 2.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 2.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8791 2.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 2.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 1.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1669 0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 0.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1812 1.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1236 -0.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9678 -0.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 0.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -1.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -2.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -2.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.4921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 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 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 35 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 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END $$$$ XEO00709 Antalarmin -OEChem-04222010042D 62 64 0 1 0 0 0 0 0999 V2000 5.5443 -1.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8034 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.1966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -2.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -3.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -3.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -2.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 -4.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.1957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 3.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 1.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7479 -0.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -4.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.3034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -2.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9628 -1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9154 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0398 -0.9997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.8034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -4.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9796 -5.3927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -4.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 18 2 0 0 0 0 4 9 2 0 0 0 0 4 18 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 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 28 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 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ XEO00710 Isoliquiritigenin -OEChem-04222010072D 31 32 0 0 0 0 0 0 0999 V2000 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 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 M END $$$$ XEO00711 Rottlerin -OEChem-04222010122D 66 69 0 0 0 0 0 0 0999 V2000 9.3900 -0.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2728 2.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 3.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -2.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 4.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 0.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 -0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2961 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7927 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 2.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5972 3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 2.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 4.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 -2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 -3.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 -4.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -3.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -4.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 1.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8318 1.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3828 2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2937 -0.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9161 -0.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2984 0.5219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2546 -1.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1006 -1.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3308 -0.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0608 2.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -0.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 4.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 5.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 5.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 3.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 0.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3009 -3.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 3.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 3.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 5.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 -4.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -3.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -5.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -4.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 49 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 22 1 0 0 0 0 4 55 1 0 0 0 0 5 23 1 0 0 0 0 5 56 1 0 0 0 0 6 24 2 0 0 0 0 7 27 1 0 0 0 0 7 61 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END $$$$ XEO00712 FT-1050 -OEChem-04222010122D 63 63 0 1 0 0 0 0 0999 V2000 10.3299 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 -4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -1.8261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7608 -2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3788 -2.4139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0698 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1679 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8018 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8018 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -0.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 -1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -3.4938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 1.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3388 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4918 2.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2649 1.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2649 -0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1118 -0.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3388 0.6179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 3.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 2.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7906 -2.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2459 2.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6445 3.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6539 4.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4139 4.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -1.1994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -0.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.4143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 48 1 0 0 0 0 2 11 2 0 0 0 0 14 3 1 1 0 0 0 3 52 1 0 0 0 0 4 27 1 0 0 0 0 4 63 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 1 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END $$$$ XEO00713 Manumycin -OEChem-04222010142D 78 80 0 1 0 0 0 0 0999 V2000 14.1249 -2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -0.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -4.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 3.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 2.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 1.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2583 -3.0206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 -1.5206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3923 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8923 1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8923 1.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 4.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 3.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 2.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 3.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 2.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -1.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -3.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -1.7106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2023 -0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 -0.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5823 -1.1915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7023 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0823 -0.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -2.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -2.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.9956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2023 1.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 0.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 4.8070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 4.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 4.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 3.7006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 1.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4688 4.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 11 1 1 6 0 0 0 12 2 1 6 0 0 0 2 45 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 38 1 0 0 0 0 5 78 1 0 0 0 0 6 39 2 0 0 0 0 7 40 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 46 1 0 0 0 0 9 37 1 0 0 0 0 9 40 1 0 0 0 0 9 77 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 6 0 0 0 21 49 1 0 0 0 0 22 31 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 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 28 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 40 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 39 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M END $$$$ XEO00714 LS-131849 -OEChem-04222010162D 22 23 0 0 0 0 0 0 0999 V2000 3.4945 2.1012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -2.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 0.8988 0.0000 C 2 0 0 0 0 0 0 0 0 0 0 0 4.4727 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 2.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 0.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 -1.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4443 -0.2912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4443 -1.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 3 0 0 0 0 14 22 1 0 0 0 0 M ISO 1 5 14 M END $$$$ XEO00715 L-745337 -OEChem-04222010162D 37 39 0 0 0 0 0 0 0999 V2000 3.0000 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 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 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8550 0.7553 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 4.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 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 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2933 -2.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -1.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -0.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.0000 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 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 24 1 0 0 0 0 5 13 2 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ XEO00716 STX140 -OEChem-04222010162D 58 61 0 1 0 0 0 0 0999 V2000 10.6323 2.9237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6538 2.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4261 3.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8385 1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 0.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -1.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6108 3.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 -3.5901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 1.4622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3969 0.4622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5309 -0.0378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6649 0.4622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3432 1.7669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5309 1.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3432 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6649 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9268 0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 -1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 2.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 -1.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2703 -0.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 0.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9057 2.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 2.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 2.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0921 -0.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -0.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 2.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 1.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 0.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 1.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 -1.6597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -0.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 2.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3969 3.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 2.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 1.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 -2.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8034 3.7192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0249 2.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 1.4942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 2.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -3.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -3.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 16 3 1 1 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 29 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 1 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 6 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 1 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 6 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 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 21 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 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 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END $$$$ XEO00717 GGTI-298 -OEChem-04222010162D 67 69 0 1 0 0 0 0 0999 V2000 12.3923 -2.6123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 3.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.6123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 1.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 3.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.4703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 3.3877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -2.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -2.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 1.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.6374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 4.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 2.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -3.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 3.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 67 1 0 0 0 0 2 17 1 0 0 0 0 2 34 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 10 5 1 6 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 23 7 1 6 0 0 0 7 61 1 0 0 0 0 7 62 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 20 1 0 0 0 0 16 26 2 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 31 2 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END $$$$ XEO00718 SC-58236 -OEChem-04222010162D 37 39 0 0 0 0 0 0 0999 V2000 8.5100 0.4283 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 2.8090 3.4244 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 7.5590 0.7373 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 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 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 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 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 26 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 22 25 2 0 0 0 0 22 33 1 0 0 0 0 24 26 2 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 M END $$$$ XEO00719 YM-758 -OEChem-04222010162D 66 69 0 1 0 0 0 0 0999 V2000 10.7609 4.9933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -4.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 -2.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 -3.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8776 0.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.4966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -3.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0058 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8737 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7455 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7494 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8853 2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6173 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8891 3.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6212 3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7571 3.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 -4.1166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 -4.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3909 -4.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 -2.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0720 -4.0867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4732 -3.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4762 -2.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0803 -1.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7960 -0.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 -1.1053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 -2.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -1.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -4.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -4.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 -1.4555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -1.4647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0835 -1.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4847 -0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3418 0.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3472 2.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1531 2.1779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3534 3.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1593 3.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 1 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 M END $$$$ XEO00720 SGA-360 -OEChem-04222010172D 43 45 0 0 0 0 0 0 0999 V2000 4.0000 -3.1756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 0.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 3.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -1.9803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -1.1756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -2.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -4.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7478 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 4.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -3.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -3.5505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 1.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0188 1.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 -2.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 2.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -4.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0188 -4.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8756 -0.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 0.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6199 0.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 4.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 3.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 26 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 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 14 28 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 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END $$$$ XEO00721 MRK-003 -OEChem-04222010182D 68 72 0 1 0 0 0 0 0999 V2000 4.9072 0.6946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -2.9156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -2.3404 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -1.6237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.8594 -1.3944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.0438 -2.5498 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.7041 -0.5788 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 0.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 1.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 1.2392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -0.2713 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 14.9175 -2.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 0.6099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9220 0.6011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6632 1.5670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8998 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 2.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 -0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9978 -0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9826 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3246 0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6397 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6669 -0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0232 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3067 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2922 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8884 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9320 -2.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2486 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5428 -2.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2631 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5573 -2.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8739 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1420 -0.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 2.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 2.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4427 2.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 3.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 3.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -0.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 -0.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 1.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2322 -0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4863 -0.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5593 2.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2405 1.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -1.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 -0.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4210 -1.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5528 1.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6333 0.2123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0924 -2.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2851 -2.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5065 -0.8934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0388 -0.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7867 -0.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1530 -2.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5404 -3.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1418 -2.8271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3939 -2.5516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6530 -1.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2655 -0.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7671 -3.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0192 -3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 37 1 0 0 0 0 13 10 1 6 0 0 0 10 46 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 32 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 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 6 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 44 1 0 0 0 0 18 45 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 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 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 30 2 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 0 0 0 0 31 57 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END $$$$ XEO00722 Gardiquimod -OEChem-04222010202D 46 48 0 0 0 0 0 0 0999 V2000 3.3159 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 0.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.8150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -2.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 1.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1719 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 1.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 2.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 2.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 0.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 0.5401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -0.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 2.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 2.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -0.5704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2754 2.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7180 2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9328 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 34 1 0 0 0 0 2 7 1 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 3 11 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 18 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 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 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 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END $$$$ XEO00723 (+)-JQ1 -OEChem-04222010202D 56 59 0 1 0 0 0 0 0999 V2000 3.2431 3.7358 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -2.1325 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 0.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1916 1.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -2.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 0.1319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0647 -2.3452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -3.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 -0.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3796 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -3.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1415 1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4362 2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0971 1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1859 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 2.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -0.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6080 -1.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1922 -0.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 0.6131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -3.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 -4.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -4.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -1.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6190 3.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 2.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9143 0.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6895 1.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2798 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3687 2.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5935 2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0032 1.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 0.5953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 1.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 2.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 3.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 1 0 0 0 9 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 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 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 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 $$$$ XEO00724 Trimidox -OEChem-04222010222D 21 21 0 0 0 0 0 0 0999 V2000 6.0010 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END $$$$ XEO00725 PF-915275 -OEChem-04222010192D 39 41 0 0 0 0 0 0 0999 V2000 3.0000 1.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 5.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 25 3 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 M END $$$$ XEO00726 CJ-13610 -OEChem-04222010162D 51 54 0 0 0 0 0 0 0999 V2000 7.2215 -0.6709 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2857 1.9003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7859 2.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -2.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5157 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2818 -0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8139 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6933 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2559 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2159 2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6306 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1431 3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -1.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 -3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 -2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -2.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 -1.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 0.5672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 1.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 1.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -0.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2759 0.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 2.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6901 3.2264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0557 0.4989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8628 0.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2054 0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2931 3.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 25 2 0 0 0 0 6 28 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 13 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ XEO00727 Vanillin -OEChem-04222009262D 19 19 0 0 0 0 0 0 0999 V2000 4.2690 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00728 AM-580 -OEChem-04222009262D 51 53 0 0 0 0 0 0 0999 V2000 6.3923 -1.1867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7166 -2.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1241 -1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 51 1 0 0 0 0 3 26 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 46 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 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 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 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ XEO00729 Anethole trithione -OEChem-04222009262D 22 23 0 0 0 0 0 0 0999 V2000 2.0570 1.6639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.6149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 3.4239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 1.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO00730 Ferulic acid -OEChem-04222010062D 24 24 0 0 0 0 0 0 0999 V2000 2.8660 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO00731 JHW-015 -OEChem-04222010102D 103110 0 1 0 0 0 0 0999 V2000 7.0246 -0.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 6.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 0.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4395 -3.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -2.3198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 -3.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 1.8356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7910 2.3356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6731 0.7941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7910 3.3356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7750 0.2664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6570 3.8356 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8810 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0007 -0.7442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8729 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4461 0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5230 2.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0314 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8810 3.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 3.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5230 3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6731 4.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 2.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 4.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 5.4049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9056 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5315 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 -1.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4443 -2.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 2.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 3.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3540 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 3.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 -4.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4347 -5.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 2.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 4.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 -6.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3396 -6.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 -6.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 3.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 4.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3279 2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 1.0521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 2.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 1.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 0.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9850 -0.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8077 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0600 2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6225 -1.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2693 3.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 3.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0600 3.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 4.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8911 5.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 3.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 2.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 2.2987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 0.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -0.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -0.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 5.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 4.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 5.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -2.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 -1.5528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 6.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0717 -1.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2782 -1.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 1.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 3.6365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 -2.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7959 -2.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2103 -3.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 1.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 4.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6115 -2.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9180 -1.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0965 -1.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 -4.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9987 -5.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 2.3614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 4.9044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 -6.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 -6.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 -7.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 3.0461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 5.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 4.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 80 1 0 0 0 0 2 27 1 0 0 0 0 2 81 1 0 0 0 0 3 29 2 0 0 0 0 4 32 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 6 40 1 0 0 0 0 6 88 1 0 0 0 0 7 8 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 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 52 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 53 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 25 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 13 15 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 19 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 26 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 23 27 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 27 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 33 36 1 0 0 0 0 33 84 1 0 0 0 0 34 37 2 0 0 0 0 34 85 1 0 0 0 0 35 38 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 39 2 0 0 0 0 36 89 1 0 0 0 0 37 39 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 42 94 1 0 0 0 0 43 47 2 0 0 0 0 43 95 1 0 0 0 0 44 49 1 0 0 0 0 44 96 1 0 0 0 0 45 50 2 0 0 0 0 45 97 1 0 0 0 0 46 48 2 0 0 0 0 46 98 1 0 0 0 0 47 48 1 0 0 0 0 47 99 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 $$$$ XEO00732 Harmine -OEChem-04222010112D 28 30 0 0 0 0 0 0 0999 V2000 2.6720 -0.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 0.8518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 -0.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3617 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3822 -1.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 1.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -2.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 1.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 -2.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7952 -1.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8909 1.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4839 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7073 1.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -0.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00733 Okanin -OEChem-04222010112D 33 34 0 0 0 0 0 0 0999 V2000 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$ XEO00734 Butaprost -OEChem-04222010122D 69 70 0 1 0 0 0 0 0999 V2000 13.1350 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 -1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4491 -3.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4863 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2689 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2689 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 1.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2689 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4029 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7689 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7279 -1.9139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3459 -1.9139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4029 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0369 -2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 -1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0369 -2.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7689 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 -2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8889 3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 4.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2689 2.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2689 4.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 3.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2689 1.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1613 2.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8515 2.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1909 1.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7923 1.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8766 4.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1863 3.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9844 -1.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6309 -1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7843 -2.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9398 -0.1361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6719 1.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 -0.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9721 -3.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6433 -2.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -1.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7689 2.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 3.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7689 4.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -2.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 -2.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -1.4175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 -1.5832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7577 -2.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 -3.1815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 -3.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -1.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 -1.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -3.5416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -3.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -3.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 47 1 0 0 0 0 16 2 1 6 0 0 0 2 60 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 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 9 35 1 0 0 0 0 10 12 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 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 1 0 0 0 14 43 1 0 0 0 0 15 20 1 6 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END $$$$ XEO00735 GW-4064 -OEChem-04222010162D 58 61 0 0 0 0 0 0 0999 V2000 6.8934 -6.1180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 -2.8235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -5.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.7308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -4.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -4.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -5.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -5.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 -4.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5171 -3.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 -3.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -5.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -4.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -5.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -5.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -3.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -2.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -3.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5131 -5.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 -2.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8499 -3.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.1180 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 26 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 36 1 0 0 0 0 6 58 1 0 0 0 0 7 36 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ XEO00736 Chir-99021 -OEChem-04222010162D 50 53 0 0 0 0 0 0 0999 V2000 8.0413 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0413 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5054 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3714 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1194 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 0.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 3.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7122 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 14 2 0 0 0 0 8 22 1 0 0 0 0 9 23 2 0 0 0 0 9 31 1 0 0 0 0 10 32 3 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 50 1 0 0 0 0 M END $$$$ XEO00737 Erastin -OEChem-04222010172D 70 74 0 1 0 0 0 0 0999 V2000 10.7282 6.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.7500 0.0000 N 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 6.3981 -1.2500 0.0000 C 0 0 3 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 5.5321 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 5.5321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -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 3.8000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.7500 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 2.9061 -1.2153 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 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -5.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -6.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 15 2 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 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 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 26 2 0 0 0 0 23 29 2 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 38 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 M END $$$$ XEO00738 Flavanone -OEChem-04222009372D 29 31 0 1 0 0 0 0 0999 V2000 4.6660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO00740 Lindane -OEChem-04222009252D 18 18 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO00743 Medroxyprogesterone acetate -OEChem-04222009342D 62 65 0 1 0 0 0 0 0999 V2000 8.0319 1.8387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 1.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1931 3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.9176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -0.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 0.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -0.9245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7430 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3340 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 0.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -2.7979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 -3.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 -4.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 -3.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 -0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -0.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 0.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 3.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 3.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 27 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 1 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 6 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 1 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 6 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 1 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 6 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ XEO00745 Adefovir dipivoxil -OEChem-04222009582D 66 67 0 0 0 0 0 0 0999 V2000 7.5673 -1.0821 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -3.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 0.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8779 -2.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -0.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8134 -2.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1364 2.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 -1.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.1819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7669 -5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4068 -4.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7818 2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1419 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 -3.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8808 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1776 -5.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9595 -5.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 -5.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5994 -4.6248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9961 -3.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2142 -3.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 -4.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9164 -4.8494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6984 -5.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9744 1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 2.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5892 2.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1099 2.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3280 3.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9313 2.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5526 0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3345 0.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7313 1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 1.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -0.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 0.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4702 -2.1515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -1.6192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6367 0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 0.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 5.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 2 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 10 25 1 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 11 31 1 0 0 0 0 11 32 2 0 0 0 0 12 28 2 0 0 0 0 12 34 1 0 0 0 0 13 33 1 0 0 0 0 13 34 2 0 0 0 0 14 33 1 0 0 0 0 14 65 1 0 0 0 0 14 66 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 M END $$$$ XEO00747 Cholecalciferol -OEChem-04222010112D 72 74 0 1 0 0 0 0 0999 V2000 2.0000 -4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4103 1.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9939 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.4087 0.0000 C 0 0 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 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 4.5981 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -4.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 4.8101 -4.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -5.3215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 25 1 1 6 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 1 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 6 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 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 2 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 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 70 1 0 0 0 0 28 71 1 0 0 0 0 M END $$$$ XEO00749 Teriflunomide -OEChem-04222010202D 28 28 0 0 0 0 0 0 0999 V2000 5.1350 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 19 3 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00751 Cocaine hydrochloride -OEChem-04222010082D 45 46 0 1 0 0 0 0 0999 V2000 4.2046 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 6.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 4.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 4.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 7.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 8.8547 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1575 6.9062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4163 7.8721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9365 6.0405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5564 6.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8152 7.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 7.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 6.5997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1797 9.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 5.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 6.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 3.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 6.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 7.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 5.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 6.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 5.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 6.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 8.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 5.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 5.8088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1504 6.2196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4092 7.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0102 7.9519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 8.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 7.6448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 7.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 10.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 10.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 9.4108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 3.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1798 2.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 3.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 7.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 5.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 7.2578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 4.6211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 13 2 1 1 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 1 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 6 0 0 0 9 13 1 0 0 0 0 9 15 1 1 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END $$$$ XEO00763 Anthranilic acid -OEChem-04222009242D 17 17 0 0 0 0 0 0 0999 V2000 5.1350 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ XEO00764 Naphthalene -OEChem-04222009252D 18 19 0 0 0 0 0 0 0999 V2000 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00766 1,10-phenanthroline -OEChem-04222009262D 22 24 0 0 0 0 0 0 0999 V2000 2.9061 0.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO00767 Ciglitazone -OEChem-04222009272D 46 48 0 1 0 0 0 0 0999 V2000 5.5116 2.5749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 4.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 3.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 4.1840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -3.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 -4.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -2.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -4.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -5.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -4.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -3.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -5.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -4.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 2.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 4.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END $$$$ XEO00768 Dichlorodiphenyl dichloroethylene -OEChem-04222009282D 26 27 0 0 0 0 0 0 0999 V2000 3.7320 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO00769 Hexestrol -OEChem-04222009292D 42 43 0 1 0 0 0 0 0999 V2000 3.7320 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 3 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 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -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 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 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 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 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 20 2 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 20 1 0 0 0 0 18 40 1 0 0 0 0 M END $$$$ XEO00770 AG-1879 -OEChem-04222009312D 37 39 0 0 0 0 0 0 0999 V2000 5.9209 3.6563 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 -3.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7103 -3.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -4.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -3.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -2.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -2.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -2.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -3.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -3.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 1.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 2.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 11 2 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 M END $$$$ XEO00771 Sulfamic acid -OEChem-04222009342D 8 7 0 0 0 0 0 0 0999 V2000 3.4030 0.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END $$$$ XEO00772 Ethyl methanesulfonate -OEChem-04222009342D 15 14 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO00774 Dinitrofluorobenzene -OEChem-04222009342D 16 16 0 0 0 0 0 0 0999 V2000 2.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END $$$$ XEO00776 Polychlorinated biphenyls -OEChem-04222009352D 26 27 0 0 0 0 0 0 0999 V2000 2.8660 -3.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00777 Skatole -OEChem-04222009352D 19 20 0 0 0 0 0 0 0999 V2000 4.6783 -0.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 1.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO00778 Soman -OEChem-04222009352D 27 26 0 1 0 0 0 0 0999 V2000 5.4641 0.1830 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 3 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO00779 Sarin -OEChem-04222009362D 18 17 0 1 0 0 0 0 0999 V2000 2.8660 0.0670 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO00780 2-aminopyrimidine -OEChem-04222009362D 12 12 0 0 0 0 0 0 0999 V2000 2.8660 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END $$$$ XEO00781 Thiophenes -OEChem-04222009362D 9 9 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO00782 Vanillic acid -OEChem-04222009362D 20 20 0 0 0 0 0 0 0999 V2000 2.8660 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO00783 Ethyl acrylate -OEChem-04222009362D 15 14 0 0 0 0 0 0 0999 V2000 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO00784 Benzo(c)phenanthrene -OEChem-04222009372D 30 33 0 0 0 0 0 0 0999 V2000 4.6660 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 -0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -0.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -2.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.7481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -3.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 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 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 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 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ XEO00785 Acridine -OEChem-04222009372D 23 25 0 0 0 0 0 0 0999 V2000 4.6660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO00786 Isoxazole -OEChem-04222009372D 8 8 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00787 Lithocholic acid -OEChem-04222009372D 67 70 0 1 0 0 0 0 0999 V2000 2.5357 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -1.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.8060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -2.8476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 3.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 6 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 1 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 6 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 6 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 1 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 6 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 1 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 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 24 1 0 0 0 0 19 25 1 6 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 M END $$$$ XEO00788 Bufogenin -OEChem-04222009372D 60 65 0 1 0 0 0 0 0999 V2000 5.7364 -2.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9910 -0.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -1.5947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3399 -1.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 -1.0947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6831 -2.5666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 -0.0948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0770 -1.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.4399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3399 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 -0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 1.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0555 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3661 -0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7233 -2.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3446 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 -1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -1.7147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -3.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 -0.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4665 -2.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 -3.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -2.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 0.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -2.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -2.0992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -0.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -1.1317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 -0.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 -0.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -1.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 1.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 2.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 0.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 0.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 1.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 2.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 2.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 2.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9521 -0.1436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 -2.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 2.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5372 0.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 8 1 0 0 0 0 24 2 1 1 0 0 0 2 59 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 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 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 6 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 1 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 16 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 1 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 1 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 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 M END $$$$ XEO00789 Iberin -OEChem-04222009372D 18 17 0 1 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO00790 Muscone -OEChem-04222009382D 47 47 0 1 0 0 0 0 0999 V2000 2.0000 -1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -1.8786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5085 -1.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -1.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -2.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -2.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1992 -0.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 -0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4694 0.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 1.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 1.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -1.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 2.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 3.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9014 2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 3.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 2.2721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 1.9703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 2.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 1.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.1762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 0.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -0.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -2.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 -3.4986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -2.8786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END $$$$ XEO00791 Pyridine N-oxide -OEChem-04222009382D 12 12 0 0 0 0 0 0 0999 V2000 2.8660 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ XEO00792 Phloxine -OEChem-04222009552D 37 39 0 0 0 0 0 0 0999 V2000 4.6497 3.1882 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 3.1882 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.1294 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.1294 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 3.1777 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 1.6811 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 8.8091 0.0543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 -3.1882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -2.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.1777 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9282 2.1777 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3981 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 -1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2026 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 -2.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5717 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9423 -2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 -0.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1822 -1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1334 -3.2327 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 29 1 0 0 0 0 4 30 1 0 0 0 0 7 22 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 20 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 34 1 0 0 0 0 24 30 1 0 0 0 0 24 35 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 28 36 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 31 37 1 0 0 0 0 M CHG 4 5 1 6 1 12 -1 13 -1 M END $$$$ XEO00793 Tungsten -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 W 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO00794 6-nitrochrysene -OEChem-04222009552D 32 35 0 0 0 0 0 0 0999 V2000 2.0000 -1.3137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8137 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -2.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 1.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 -1.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 1.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 3.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -3.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 3.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 4.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO00795 Galactosamine -OEChem-04222009552D 25 25 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 22 1 0 0 0 0 8 3 1 1 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 9 6 1 6 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO00796 Nickel sulfide -OEChem-04222009562D 2 1 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END $$$$ XEO00797 Pyrene -OEChem-04222009562D 26 29 0 0 0 0 0 0 0999 V2000 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 -3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00799 Azamethiphos -OEChem-04222010002D 29 30 0 0 0 0 0 0 0999 V2000 2.0000 2.5344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.4271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -1.3776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 -2.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 -1.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3009 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.8405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3054 -3.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 -2.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5612 -1.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9075 -0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6942 0.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00800 Iodate -OEChem-04222010012D 4 3 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 M CHG 1 2 -1 M END $$$$ XEO00801 WR-1065 -OEChem-04222010022D 22 21 0 0 0 0 0 0 0999 V2000 2.5369 0.5600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ XEO00802 Dihydrocapsaicin -OEChem-04222010022D 51 51 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 8.5991 -3.5000 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 8.5991 -2.5000 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 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 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 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 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 7.9885 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -3.4174 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 10.0021 -4.6900 0.0000 H 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 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 10.0212 -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 5.4641 0.6900 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 5.6720 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 14 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 48 1 0 0 0 0 4 14 1 0 0 0 0 4 15 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 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 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 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END $$$$ XEO00803 Cannabidiolic acid -OEChem-04222010032D 56 57 0 1 0 0 0 0 0999 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 1 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 4.5981 4.5000 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 4.5981 1.5000 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 6.4489 3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 2.4076 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 5.4641 -3.0000 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 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 3.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 4.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 4.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 1.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 2.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -3.5826 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 6.6610 0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 49 1 0 0 0 0 2 14 1 0 0 0 0 2 50 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 1 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 28 1 1 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 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 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END $$$$ XEO00804 Avasimibe -OEChem-04222010042D 78 79 0 0 0 0 0 0 0999 V2000 4.9913 1.6933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 0.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 2.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 1.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 0.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -3.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -4.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3249 -1.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 -0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 3.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 4.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 4.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 5.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3594 5.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 3.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 4.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -2.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 -1.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -3.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -3.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -5.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -0.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -2.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -0.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 -2.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0851 -2.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 -0.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -0.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -4.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -5.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -5.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 -5.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -5.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -4.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 2.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 4.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 3.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 5.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 3.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 3.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 2.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 1.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 0.9872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 5.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 6.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 5.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 3.3478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 3.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 4.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 5.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 26 1 0 0 0 0 3 23 2 0 0 0 0 6 23 1 0 0 0 0 6 63 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 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 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 30 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 62 1 0 0 0 0 29 35 2 0 0 0 0 29 64 1 0 0 0 0 30 35 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 M END $$$$ XEO00805 YM-511 -OEChem-04222010042D 34 36 0 0 0 0 0 0 0999 V2000 2.8660 4.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.0864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 0.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 5.6405 -0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 2.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 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 14 2 0 0 0 0 5 15 2 0 0 0 0 6 22 3 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$ XEO00806 Aflatoxin B1 -OEChem-04222010042D 35 39 0 1 0 0 0 0 0999 V2000 3.5229 -1.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4252 2.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.0201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4691 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3351 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -1.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 1.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1663 0.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1727 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -2.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 -2.7846 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 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 25 1 6 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 21 32 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 END $$$$ XEO00807 Chlorite -OEChem-04222010042D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 M CHG 1 2 -1 M END $$$$ XEO00808 Puromycin -OEChem-04222010052D 63 66 0 1 0 0 0 0 0999 V2000 4.4026 -0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 1.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 1.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5968 5.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.3372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 1.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -0.4699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9405 -1.4699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 -0.1592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.7773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6844 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4595 1.6976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 2.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0639 4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0796 2.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8740 4.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8896 3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7868 4.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4940 6.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.7523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -2.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 0.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -1.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.5325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 2.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.5920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 2.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4361 0.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8746 1.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 4.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1433 2.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -6.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -5.4956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 5.4765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4556 3.2036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1107 6.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4303 6.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8773 5.9688 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 14 2 1 1 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 19 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 16 6 1 6 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 13 7 1 1 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 26 2 0 0 0 0 21 10 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 6 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 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 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END $$$$ XEO00809 Thapsigargin -OEChem-04222010062D 96 98 0 1 0 0 0 0 0999 V2000 8.1689 -4.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5329 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 -1.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 -0.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4988 -3.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5811 -5.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 0.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -4.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.7546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9339 -2.7295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0329 -3.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5329 -0.9728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1320 -2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1564 -1.7546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5329 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -1.6681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6190 -3.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5292 -2.5825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2773 -3.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1472 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3430 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 -4.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9466 -0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -3.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7866 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -3.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7368 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -4.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5768 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 3.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 4.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 5.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 -0.9735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3459 -3.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2565 -1.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0915 -0.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 -0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 -1.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -2.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 0.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 0.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3646 -0.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7707 -3.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9153 -2.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3383 -1.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -4.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 -4.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 -4.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5163 -4.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0275 -0.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3911 0.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -0.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 1.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 2.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 1.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4960 1.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1323 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 2.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 1.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -5.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -5.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9132 1.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0976 2.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2404 2.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 2.2459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 3.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -2.4772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -2.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 3.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 3.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 3.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 4.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 5.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 5.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 4.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 14 2 1 1 0 0 0 2 60 1 0 0 0 0 16 3 1 1 0 0 0 3 28 1 0 0 0 0 18 4 1 6 0 0 0 4 29 1 0 0 0 0 20 5 1 1 0 0 0 5 30 1 0 0 0 0 21 6 1 6 0 0 0 6 64 1 0 0 0 0 22 7 1 6 0 0 0 7 31 1 0 0 0 0 8 25 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 47 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 6 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 41 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 42 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 43 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 44 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 44 45 1 0 0 0 0 44 90 1 0 0 0 0 44 91 1 0 0 0 0 45 46 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 46 95 1 0 0 0 0 46 96 1 0 0 0 0 M END $$$$ XEO00810 Steviol -OEChem-04222010072D 53 56 0 1 0 0 0 0 0999 V2000 7.4506 3.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -2.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 0.0476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6405 0.5433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7330 0.0319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7302 -1.0097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4845 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1606 2.1981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4865 1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -1.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -1.5641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8034 0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7161 1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 0.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -1.8597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 1.7233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 1.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -1.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1388 -0.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 2.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 1.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 -0.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0565 0.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 1.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 2.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 2.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.5557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -0.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -1.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -0.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -2.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -2.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -2.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 3.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1051 1.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 2.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 50 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 1 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 1 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 15 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 17 23 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 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 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END $$$$ XEO00811 Isoxanthohumol -OEChem-04222010072D 48 50 0 1 0 0 0 0 0999 V2000 6.0290 -0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -1.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9350 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.7847 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 7.7991 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 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 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 0.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 0.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -1.5821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -2.3975 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 3.7130 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -1.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 12 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 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END $$$$ XEO00812 Fumonisin B1 -OEChem-04222010092D 109108 0 1 0 0 0 0 0999 V2000 8.5991 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 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 10.3312 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -5.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 6.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 -1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 3.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 4.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 5.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -4.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -3.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -5.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -5.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -5.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -5.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4853 5.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 6.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 1 34 1 0 0 0 0 18 2 1 6 0 0 0 2 35 1 0 0 0 0 24 3 1 1 0 0 0 3 81 1 0 0 0 0 33 4 1 1 0 0 0 4 95 1 0 0 0 0 5 34 2 0 0 0 0 6 35 2 0 0 0 0 39 7 1 6 0 0 0 7103 1 0 0 0 0 8 47 1 0 0 0 0 8106 1 0 0 0 0 9 48 1 0 0 0 0 9107 1 0 0 0 0 10 47 2 0 0 0 0 11 48 2 0 0 0 0 12 49 1 0 0 0 0 12108 1 0 0 0 0 13 50 1 0 0 0 0 13109 1 0 0 0 0 14 49 2 0 0 0 0 15 50 2 0 0 0 0 43 16 1 1 0 0 0 16104 1 0 0 0 0 16105 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 6 0 0 0 19 53 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 27 1 1 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 32 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 40 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 36 1 0 0 0 0 33 80 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 41 37 1 6 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 42 38 1 6 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 43 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 44 1 0 0 0 0 41 47 1 0 0 0 0 41 92 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 93 1 0 0 0 0 43 46 1 0 0 0 0 43 94 1 0 0 0 0 44 49 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 50 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 M END $$$$ XEO00813 Dinophysistoxin 1 -OEChem-04222010142D 128134 0 1 0 0 0 0 0999 V2000 6.0422 7.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 2.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -0.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 8.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 4.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -5.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -6.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -7.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1935 -7.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9668 -8.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -9.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9101 7.9486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0383 6.4520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1767 -0.1106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9024 5.9487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1767 1.8894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3107 1.3894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1704 5.9553 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7742 7.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 8.4453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7704 6.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 3.4587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1665 4.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 1.8963 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3677 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 4.4587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3926 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 9.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.6494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8986 4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 9.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 6.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 9.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 7.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -2.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 3.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 -4.1810 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0388 -5.0945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2198 -6.8171 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8578 -3.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -7.7306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0443 -5.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -7.5216 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4009 -8.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -8.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 -4.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7967 -7.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3845 -8.2261 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6430 -6.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9722 -9.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 6.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 5.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 2.1953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 1.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 5.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3844 7.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 8.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 8.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 5.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 6.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 -0.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 0.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 1.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2548 1.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 3.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 4.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 5.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 2.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -0.1614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -0.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 4.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3921 9.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 10.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 -1.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 -2.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 -1.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 4.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 4.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5186 4.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 10.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 10.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 6.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 6.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 5.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 10.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 9.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 7.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1779 7.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 8.4777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 -2.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 4.0545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 3.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 5.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -3.6146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -5.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -3.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 -7.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 -6.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -4.5806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -5.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -8.8114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -9.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3522 -9.0536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 -8.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -7.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5049 -4.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 -4.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3752 -3.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3539 -7.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6258 -6.8211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -5.6005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -6.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 -6.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 -8.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2110 -8.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -9.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9399 -9.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1287 -7.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3312 -9.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 28 1 0 0 0 0 6 99 1 0 0 0 0 7 30 1 0 0 0 0 7102 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 44 1 0 0 0 0 9 48 1 0 0 0 0 10 46 1 0 0 0 0 10123 1 0 0 0 0 11 55 1 0 0 0 0 11127 1 0 0 0 0 12 58 1 0 0 0 0 12128 1 0 0 0 0 13 58 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 59 1 0 0 0 0 16 24 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 61 1 0 0 0 0 19 28 1 0 0 0 0 19 62 1 0 0 0 0 20 27 1 0 0 0 0 20 37 1 0 0 0 0 20 63 1 0 0 0 0 21 23 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 32 1 0 0 0 0 22 39 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 25 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 73 1 0 0 0 0 27 30 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 31 1 0 0 0 0 28 76 1 0 0 0 0 29 33 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 31 41 2 0 0 0 0 32 36 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 34 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 40 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 38 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 39 97 1 0 0 0 0 40 45 2 0 0 0 0 40 98 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 42 43 1 0 0 0 0 42 45 1 0 0 0 0 42 53 1 0 0 0 0 42103 1 0 0 0 0 43 47 1 0 0 0 0 43104 1 0 0 0 0 44 46 1 0 0 0 0 44 51 1 0 0 0 0 45105 1 0 0 0 0 46 49 1 0 0 0 0 46106 1 0 0 0 0 47 52 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 48 50 1 0 0 0 0 48 54 1 0 0 0 0 48107 1 0 0 0 0 49 50 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 50112 1 0 0 0 0 50113 1 0 0 0 0 51 52 2 0 0 0 0 51114 1 0 0 0 0 52 56 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54 55 1 0 0 0 0 54118 1 0 0 0 0 54119 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 56120 1 0 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 57124 1 0 0 0 0 57125 1 0 0 0 0 57126 1 0 0 0 0 M END $$$$ XEO00814 Sesquiterpene -OEChem-04222010152D 77 85 0 1 0 0 0 0 0999 V2000 0.8652 1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 10.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 3.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 12.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 1.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 3.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 10.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 12.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 6.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 1.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 10.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 2.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5040 1.7818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1148 1.8366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2858 11.6103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5040 10.9963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8448 0.8479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1148 11.0511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5614 3.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8448 10.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8383 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 2.7023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5614 12.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8383 10.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8580 4.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3358 11.9168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5947 12.8827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9994 2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 13.8653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0101 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 11.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 10.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 5.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 11.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 14.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 6.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 15.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 14.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 9.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 4.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 0.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 0.7729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 1.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 13.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 9.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 9.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 4.4892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 5.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 11.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 13.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 14.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 1.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 0.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 1.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 10.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 10.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 10.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 0.6589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 9.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 5.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 6.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 6.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 5.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 4.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 4.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 6.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 15.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 16.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 15.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 15.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 14.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 1 0 0 0 1 19 1 0 0 0 0 18 2 1 1 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 16 5 1 1 0 0 0 5 64 1 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 20 7 1 1 0 0 0 7 65 1 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 9 31 2 0 0 0 0 10 34 2 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 36 2 0 0 0 0 13 38 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 1 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 1 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 6 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 1 0 0 0 22 26 1 0 0 0 0 22 45 1 6 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 24 49 1 1 0 0 0 25 30 1 0 0 0 0 25 50 1 1 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 6 0 0 0 28 37 1 0 0 0 0 28 54 1 1 0 0 0 29 32 1 0 0 0 0 29 38 1 0 0 0 0 29 55 1 1 0 0 0 30 32 1 0 0 0 0 30 56 1 6 0 0 0 32 39 1 6 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 2 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END $$$$ XEO00815 Pregnadienes -OEChem-04222010172D 53 56 0 1 0 0 0 0 0999 V2000 4.7931 -0.1816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8831 -0.6885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6591 -0.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 -0.1816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8751 -1.7301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5251 0.8184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7931 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7605 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 0.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -1.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 -1.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -2.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 1.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 0.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 1.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 1.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -2.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -2.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -1.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -0.7956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 0.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 0.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 0.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.6265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -2.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1451 1.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 2.4383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 0.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3680 2.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1746 1.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9531 2.8691 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 7 1 0 0 0 0 1 22 1 6 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 1 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 1 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 6 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 1 0 0 0 7 10 1 0 0 0 0 7 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 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 15 20 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 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 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END $$$$ XEO00816 Aflatoxin M1 -OEChem-04222010182D 36 40 0 1 0 0 0 0 0999 V2000 3.5229 -1.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 0.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4252 2.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.0201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4691 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -0.7846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3351 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7087 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 1.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -2.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -1.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 1.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 -0.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1663 0.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1727 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 0.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 1.3958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -2.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 -2.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 8 3 1 6 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 6 0 0 0 11 13 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 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 20 31 1 0 0 0 0 21 32 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END $$$$ XEO00817 Melitten -OEChem-04222010182D 430432 0 1 0 0 0 0 0999 V2000 18.4365 -2.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7924 -3.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9350 -3.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7029 -0.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0101 2.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9290 -6.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 -5.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7639 0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4305 -6.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7854 0.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4245 -9.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0710 3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4245 -9.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4032 4.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 6.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9230 -10.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4185 -12.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3316 9.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9140 -15.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 11.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4095 -18.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 14.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9110 -17.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 16.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 19.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9050 -20.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 18.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4065 -19.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 22.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4005 -23.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 22.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4335 -4.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0816 -2.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4335 -4.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0566 -0.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9320 -5.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7209 1.2199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 -6.9092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4067 2.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4275 -7.7795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7818 2.8342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 5.2733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4245 -9.5150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7103 7.9186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9200 -12.1122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4155 -14.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 10.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 0.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4125 -16.4449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 13.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4095 -18.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 15.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 9.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 13.6217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 -15.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 18.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9080 -19.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 14.6173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 18.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 20.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8634 14.7785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9050 -20.7863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2206 13.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.4035 -21.6567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 19.9080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 19.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 23.1720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1491 18.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 23.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.4005 -23.3922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4388 -4.4027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.2292 -5.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0943 -5.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8386 -5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9350 -3.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9350 -3.4364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7709 -3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4365 -2.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9380 -1.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4138 -1.9635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.4395 -0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9380 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4335 -4.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7244 -1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4353 -2.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3672 0.6818 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.9320 -5.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3458 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6564 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6994 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0531 1.9642 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.3637 2.9147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 18.6349 2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9886 2.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4305 -6.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4305 -6.0423 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.3422 3.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0745 1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6959 3.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9320 -5.1771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.6529 4.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 2.2961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 24.4335 -4.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9290 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4275 -7.7778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1175 1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7604 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 -8.6429 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1140 3.5784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 28.9260 -8.6481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0675 6.2238 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0460 6.4300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 27.9260 -8.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4275 -7.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1355 3.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 4.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 -8.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4275 -7.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4215 -11.2471 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3567 7.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 6.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 2.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 8.6629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 30.4215 -11.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 5.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9230 -10.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 8.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9170 -13.8443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8786 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 -6.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 -8.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 -13.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4125 -16.4432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3352 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 9.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4185 -12.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 9.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9110 -17.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 11.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8786 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 -12.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 -10.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9110 -17.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4155 -14.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9140 -15.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 11.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 8.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 2.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 -17.3136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9709 13.7474 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 26.4155 -14.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 12.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4125 -16.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 12.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 -17.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 13.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4095 -18.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4125 -16.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 9.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 14.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 -15.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 14.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2636 12.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 16.3927 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 33.4125 -16.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 -15.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 14.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9029 16.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4095 -18.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 17.5495 0.0000 C 0 0 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0 0 0 128292 1 0 0 0 0 129141 1 0 0 0 0 129149 2 0 0 0 0 130294 1 0 0 0 0 130295 1 0 0 0 0 130296 1 0 0 0 0 131297 1 0 0 0 0 131298 1 0 0 0 0 131299 1 0 0 0 0 132145 1 0 0 0 0 132301 1 0 0 0 0 132302 1 0 0 0 0 133139 1 0 0 0 0 133146 1 0 0 0 0 133300 1 0 0 0 0 134303 1 0 0 0 0 134304 1 0 0 0 0 134305 1 0 0 0 0 135148 1 0 0 0 0 135306 1 0 0 0 0 135307 1 0 0 0 0 137308 1 0 0 0 0 139144 1 0 0 0 0 139309 1 0 0 0 0 139310 1 0 0 0 0 140147 1 0 0 0 0 140153 1 0 0 0 0 140311 1 0 0 0 0 141157 2 0 0 0 0 142312 1 0 0 0 0 142313 1 0 0 0 0 142314 1 0 0 0 0 143315 1 0 0 0 0 143316 1 0 0 0 0 143317 1 0 0 0 0 144159 1 0 0 0 0 144160 1 0 0 0 0 144319 1 0 0 0 0 145152 1 0 0 0 0 145320 1 0 0 0 0 145321 1 0 0 0 0 147155 1 0 0 0 0 147324 1 0 0 0 0 147325 1 0 0 0 0 148161 1 0 0 0 0 148326 1 0 0 0 0 148327 1 0 0 0 0 149162 1 0 0 0 0 149329 1 0 0 0 0 150154 1 0 0 0 0 150156 1 0 0 0 0 150330 1 0 0 0 0 151158 1 0 0 0 0 151166 1 0 0 0 0 151331 1 0 0 0 0 152165 1 0 0 0 0 152332 1 0 0 0 0 152333 1 0 0 0 0 154169 1 0 0 0 0 154170 1 0 0 0 0 154334 1 0 0 0 0 155167 1 0 0 0 0 155335 1 0 0 0 0 155336 1 0 0 0 0 157164 1 0 0 0 0 157337 1 0 0 0 0 158163 1 0 0 0 0 158338 1 0 0 0 0 158339 1 0 0 0 0 159341 1 0 0 0 0 159342 1 0 0 0 0 159343 1 0 0 0 0 160344 1 0 0 0 0 160345 1 0 0 0 0 160346 1 0 0 0 0 161347 1 0 0 0 0 161348 1 0 0 0 0 162164 2 0 0 0 0 162349 1 0 0 0 0 163171 1 0 0 0 0 163350 1 0 0 0 0 163351 1 0 0 0 0 164352 1 0 0 0 0 165353 1 0 0 0 0 165354 1 0 0 0 0 167355 1 0 0 0 0 167356 1 0 0 0 0 168172 1 0 0 0 0 168175 1 0 0 0 0 168358 1 0 0 0 0 169359 1 0 0 0 0 169360 1 0 0 0 0 169361 1 0 0 0 0 170362 1 0 0 0 0 170363 1 0 0 0 0 170364 1 0 0 0 0 171177 1 0 0 0 0 171365 1 0 0 0 0 171366 1 0 0 0 0 172174 1 0 0 0 0 172368 1 0 0 0 0 172369 1 0 0 0 0 173176 1 0 0 0 0 174179 1 0 0 0 0 174372 1 0 0 0 0 174373 1 0 0 0 0 176181 1 0 0 0 0 176374 1 0 0 0 0 177375 1 0 0 0 0 177376 1 0 0 0 0 178180 1 0 0 0 0 178183 1 0 0 0 0 178380 1 0 0 0 0 179382 1 0 0 0 0 179383 1 0 0 0 0 180184 1 0 0 0 0 180384 1 0 0 0 0 180385 1 0 0 0 0 181386 1 0 0 0 0 181387 1 0 0 0 0 181388 1 0 0 0 0 184191 1 0 0 0 0 184392 1 0 0 0 0 184393 1 0 0 0 0 185189 1 0 0 0 0 186190 1 0 0 0 0 186197 1 0 0 0 0 186396 1 0 0 0 0 187188 1 0 0 0 0 187192 1 0 0 0 0 187195 1 0 0 0 0 187397 1 0 0 0 0 188193 1 0 0 0 0 188398 1 0 0 0 0 189399 1 0 0 0 0 189400 1 0 0 0 0 190196 1 0 0 0 0 190401 1 0 0 0 0 190402 1 0 0 0 0 192198 1 0 0 0 0 192405 1 0 0 0 0 192406 1 0 0 0 0 195409 1 0 0 0 0 195410 1 0 0 0 0 195411 1 0 0 0 0 196200 1 0 0 0 0 196412 1 0 0 0 0 196413 1 0 0 0 0 198415 1 0 0 0 0 198416 1 0 0 0 0 198417 1 0 0 0 0 199201 1 0 0 0 0 201425 1 0 0 0 0 201426 1 0 0 0 0 M END $$$$ XEO00818 Phenylmercuric acetate -OEChem-04222010192D 19 19 0 0 0 0 0 0 0999 V2000 2.8660 0.5000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO00823 Carbamate -OEChem-04222009242D 6 5 0 0 0 0 0 0 0999 V2000 3.4030 -1.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ XEO00824 Boron compound -OEChem-04222010142D 18 20 0 0 0 0 0 0 0999 V2000 8.7917 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5298 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5298 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -1.0000 0.0000 B 0 5 0 0 0 2 0 0 0 0 0 0 5.3958 1.0000 0.0000 B 0 5 0 0 0 2 0 0 0 0 0 0 7.4007 1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 M CHG 4 3 1 4 1 13 -1 14 -1 M END $$$$ XEO00827 Polycyclic aromatic hydrocarbon -OEChem-04222010032D 27 27 0 0 0 0 0 0 0999 V2000 4.8356 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 -0.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 0.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -1.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 -0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 1.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 -1.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 -1.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 1.8818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 1.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 1.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 0.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END $$$$ XEO00828 Aprindine -OEChem-04222009262D 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 $$$$ XEO00829 Niflumic acid -OEChem-04222009312D 29 30 0 0 0 0 0 0 0999 V2000 2.3660 -1.8560 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.5880 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ XEO00831 Nano-sized iron particle -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO00832 Calcium -OEChem-04222010132D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ XEO00833 Ammonia N-13 -OEChem-04222009242D 4 3 0 0 0 0 0 0 0999 V2000 2.5369 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END $$$$ XEO00834 Copper -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO00835 Thiazolidinedione -OEChem-04222009322D 10 10 0 0 0 0 0 0 0999 V2000 4.2601 1.0794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 1.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO00836 Aluminum oxide -OEChem-04222010162D 5 0 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 M CHG 5 1 3 2 3 3 -2 4 -2 5 -2 M END $$$$ XEO00837 Calcium chloride -OEChem-04222010122D 3 0 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 3 1 2 2 -1 3 -1 M END $$$$ XEO00838 Lopinavir -OEChem-04222010012D 94 97 0 1 0 0 0 0 0999 V2000 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 5.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 73 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 27 2 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 10 7 1 6 0 0 0 7 17 1 0 0 0 0 7 54 1 0 0 0 0 15 8 1 1 0 0 0 8 27 1 0 0 0 0 8 71 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 72 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 1 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 52 1 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 16 25 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 24 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 26 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 74 1 0 0 0 0 29 34 2 0 0 0 0 29 75 1 0 0 0 0 30 36 1 0 0 0 0 30 76 1 0 0 0 0 31 37 2 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 35 2 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 36 38 2 0 0 0 0 36 83 1 0 0 0 0 37 38 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 44 1 0 0 0 0 41 43 2 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 42 86 1 0 0 0 0 43 46 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 46 94 1 0 0 0 0 M END $$$$ XEO00839 Aluminum -OEChem-04222010132D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Al 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ XEO00840 Cupric oxide -OEChem-04222010042D 2 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cu 0 2 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 6 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 2 2 -2 M END $$$$ XEO00843 Sodium bisulfide -OEChem-04222009562D 3 1 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ XEO00844 Folfox -OEChem-04222010222D 100100 0 1 0 0 0 0 0999 V2000 12.5442 2.3479 0.0000 Pt 0 2 0 0 0 0 0 0 0 0 0 0 0.0000 9.0380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.7352 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3532 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4564 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6320 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2901 12.3973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6756 11.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 10.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 11.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 13.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 8.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 8.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5417 13.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5417 15.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9436 13.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3016 15.4666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2077 13.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0718 15.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 12.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.0380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0442 3.8867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0442 3.8867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7352 2.9356 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 13.3532 2.9356 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 11.5095 4.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5789 4.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0234 5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0650 5.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0442 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6756 13.9319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6756 14.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8096 13.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4077 13.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4077 14.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3016 13.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5417 12.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 13.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2077 14.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 13.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0776 12.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 12.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3455 13.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 11.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 11.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4795 11.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 10.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 10.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 12.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 9.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1996 3.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8888 3.7913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 2.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9429 3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7176 2.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0305 5.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0397 4.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0486 4.3760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0579 5.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1295 6.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4397 5.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6487 5.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9589 6.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1287 1.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9597 1.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6756 13.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4636 15.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0651 14.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4111 12.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2082 12.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5417 16.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9436 14.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0786 12.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7434 13.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 14.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6145 12.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8086 13.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 11.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0694 16.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6099 15.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 12.5519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 10.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 11.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6135 13.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6694 11.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 10.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 12.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 8.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 55 1 0 0 0 0 3 33 1 0 0 0 0 3 73 1 0 0 0 0 4 34 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 34 2 0 0 0 0 7 40 2 0 0 0 0 8 41 2 0 0 0 0 9 50 2 0 0 0 0 10 53 1 0 0 0 0 10 96 1 0 0 0 0 11 53 2 0 0 0 0 12 54 1 0 0 0 0 12 97 1 0 0 0 0 13 54 2 0 0 0 0 14 56 2 0 0 0 0 15 57 2 0 0 0 0 16 35 1 0 0 0 0 16 38 1 0 0 0 0 16 41 1 0 0 0 0 17 36 1 0 0 0 0 17 39 1 0 0 0 0 17 80 1 0 0 0 0 18 37 1 0 0 0 0 18 42 1 0 0 0 0 18 81 1 0 0 0 0 19 39 1 0 0 0 0 19 43 2 0 0 0 0 20 40 1 0 0 0 0 20 43 1 0 0 0 0 20 83 1 0 0 0 0 21 43 1 0 0 0 0 21 88 1 0 0 0 0 21 89 1 0 0 0 0 49 22 1 1 0 0 0 22 50 1 0 0 0 0 22 93 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 98 1 0 0 0 0 24 56 1 0 0 0 0 24 58 1 0 0 0 0 24 99 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 1 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 6 0 0 0 27 61 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 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 41 82 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 44 47 1 0 0 0 0 44 84 1 0 0 0 0 45 48 2 0 0 0 0 45 85 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 46 50 1 0 0 0 0 47 86 1 0 0 0 0 48 87 1 0 0 0 0 49 51 1 0 0 0 0 49 53 1 0 0 0 0 49 90 1 0 0 0 0 51 52 1 0 0 0 0 51 91 1 0 0 0 0 51 92 1 0 0 0 0 52 54 1 0 0 0 0 52 94 1 0 0 0 0 52 95 1 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 58100 1 0 0 0 0 M CHG 3 1 2 27 -1 28 -1 M END $$$$ XEO00846 Coenzyme Q10 -OEChem-04222010122D 153153 0 0 0 0 0 0 0999 V2000 2.0000 -15.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -16.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -13.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -15.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -14.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 16.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -16.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -16.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 4.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 4.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 6.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 5.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -12.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5326 13.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9311 13.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 11.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 11.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 10.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -9.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -9.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -10.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1085 15.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7099 14.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8985 14.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0515 14.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2785 13.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 14.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -13.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -12.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -12.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3626 16.2131 0.0000 H 0 0 0 0 0 0 0 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1 0 0 0 0 38111 1 0 0 0 0 39112 1 0 0 0 0 39113 1 0 0 0 0 39114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 40117 1 0 0 0 0 41 44 1 0 0 0 0 41 47 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42 45 2 0 0 0 0 42120 1 0 0 0 0 43121 1 0 0 0 0 43122 1 0 0 0 0 43123 1 0 0 0 0 44124 1 0 0 0 0 45 46 1 0 0 0 0 45 53 1 0 0 0 0 46 50 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47 51 2 0 0 0 0 47 52 1 0 0 0 0 48127 1 0 0 0 0 48128 1 0 0 0 0 48129 1 0 0 0 0 49130 1 0 0 0 0 49131 1 0 0 0 0 49132 1 0 0 0 0 50 57 1 0 0 0 0 50133 1 0 0 0 0 50134 1 0 0 0 0 51 54 1 0 0 0 0 51 58 1 0 0 0 0 52 55 1 0 0 0 0 53135 1 0 0 0 0 53136 1 0 0 0 0 53137 1 0 0 0 0 54 56 1 0 0 0 0 55 56 2 0 0 0 0 57 59 2 0 0 0 0 57138 1 0 0 0 0 58139 1 0 0 0 0 58140 1 0 0 0 0 58141 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60142 1 0 0 0 0 60143 1 0 0 0 0 60144 1 0 0 0 0 61145 1 0 0 0 0 61146 1 0 0 0 0 61147 1 0 0 0 0 62148 1 0 0 0 0 62149 1 0 0 0 0 62150 1 0 0 0 0 63151 1 0 0 0 0 63152 1 0 0 0 0 63153 1 0 0 0 0 M END $$$$ XEO00847 LY-353381 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0 2.1661 5.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 5.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 6.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 2.8899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 2.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 1.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 2.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -2.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 -0.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -2.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -5.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -2.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -5.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0910 -5.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9379 -5.2324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1648 -4.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 60 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 30 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 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END $$$$ XEO00849 Lycopene -OEChem-04222010062D 96 95 0 0 0 0 0 0 0999 V2000 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 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 26.2487 -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 24.5167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 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 27.9808 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -1.2500 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 23.6506 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 -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 22.7846 -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 21.9186 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -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 21.0526 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.2500 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 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7812 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9842 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8502 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6472 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8967 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1367 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1568 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5368 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.3608 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6008 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4326 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6726 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9685 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2085 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 7 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 8 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 49 1 0 0 0 0 8 10 2 0 0 0 0 8 50 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 19 1 0 0 0 0 13 57 1 0 0 0 0 14 20 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 65 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 19 21 2 0 0 0 0 19 71 1 0 0 0 0 20 22 2 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 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 87 1 0 0 0 0 36 40 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 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 $$$$ XEO00850 Pyridine -OEChem-04222009252D 11 11 0 0 0 0 0 0 0999 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO00851 Iprodione -OEChem-04222009572D 34 35 0 0 0 0 0 0 0999 V2000 2.0280 -3.9920 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -3.9920 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 1.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.5469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.9920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 3.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 2.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 3.1432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 2.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1886 4.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 3.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 2.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 2.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0882 3.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 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 25 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 34 1 0 0 0 0 M END $$$$ XEO00852 Allyl isothiocyanate -OEChem-04222009342D 11 10 0 0 0 0 0 0 0999 V2000 2.0000 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO00853 Clorgyline -OEChem-04222009312D 32 32 0 1 0 0 0 0 0999 V2000 2.0000 -2.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9400 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 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 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 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 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 17 3 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ XEO00855 Fructose -OEChem-04222010092D 24 24 0 1 0 0 0 0 0999 V2000 5.1350 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.5205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 0.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.4795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.8718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -1.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -2.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 9 4 1 6 0 0 0 4 22 1 0 0 0 0 10 5 1 6 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO00856 Hesperetin -OEChem-04222010002D 36 38 0 1 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -1.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 -0.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END $$$$ XEO00859 Ginkgolide B -OEChem-04222009592D 54 59 0 1 0 0 0 0 0999 V2000 6.3423 1.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1324 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6377 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -0.1608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8371 -0.1608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5418 0.7803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5418 -1.1019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1429 -1.1019 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5522 0.7803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0470 -0.7424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1429 0.7803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2464 -0.1608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3423 -1.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6377 -0.7424 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6512 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 -1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 1.3620 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4382 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0450 -1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9420 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -1.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 -1.7143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 -1.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1901 -1.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 1.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 1.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 -2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6346 -1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3746 -2.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 -1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4678 -0.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6134 -0.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 2.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -2.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 22 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 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 21 25 1 0 0 0 0 21 38 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 24 39 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 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END $$$$ XEO00860 Phytoestrogen -OEChem-04222010212D 57 62 0 0 0 0 0 0 0999 V2000 3.9322 8.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 10.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 11.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 0.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 9.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7158 7.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 3.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 0.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 4.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 9.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 8.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 9.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 8.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3852 9.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 10.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 10.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 8.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 7.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 9.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 10.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 9.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0398 7.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 8.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 2.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 11.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 7.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 7.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 9.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 10.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 6.8005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 0.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 3.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 9.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9096 7.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 4.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 3.8446 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 5 52 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 28 2 0 0 0 0 8 35 1 0 0 0 0 8 56 1 0 0 0 0 9 39 1 0 0 0 0 9 57 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 24 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 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 46 1 0 0 0 0 31 36 2 0 0 0 0 31 47 1 0 0 0 0 32 35 2 0 0 0 0 32 48 1 0 0 0 0 33 37 1 0 0 0 0 33 49 1 0 0 0 0 34 38 2 0 0 0 0 34 50 1 0 0 0 0 35 36 1 0 0 0 0 36 51 1 0 0 0 0 37 39 2 0 0 0 0 37 54 1 0 0 0 0 38 39 1 0 0 0 0 38 55 1 0 0 0 0 M END $$$$ XEO00861 Salvianolic acid C -OEChem-04222010182D 56 59 0 1 0 0 0 0 0999 V2000 7.2764 -4.5547 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 5.4641 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -5.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7500 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 11.8600 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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 9.3600 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3600 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 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 10.3600 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 -2.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -5.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6700 -2.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -6.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1700 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 17 2 1 6 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 29 1 0 0 0 0 4 52 1 0 0 0 0 5 30 1 0 0 0 0 5 53 1 0 0 0 0 6 33 1 0 0 0 0 6 54 1 0 0 0 0 7 34 1 0 0 0 0 7 55 1 0 0 0 0 8 29 2 0 0 0 0 9 36 1 0 0 0 0 9 56 1 0 0 0 0 10 31 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 29 1 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 30 1 0 0 0 0 24 44 1 0 0 0 0 25 32 2 0 0 0 0 25 45 1 0 0 0 0 26 33 1 0 0 0 0 26 46 1 0 0 0 0 27 35 2 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 30 34 2 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 36 2 0 0 0 0 35 36 1 0 0 0 0 35 50 1 0 0 0 0 M END $$$$ XEO00863 Artemisin -OEChem-04222009582D 37 39 0 1 0 0 0 0 0999 V2000 3.5836 0.1751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 2.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -1.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5298 -0.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2619 -0.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3958 -1.6296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2619 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -1.4344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 0.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -1.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 0.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -1.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -1.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -1.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -1.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -1.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -0.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -0.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 0.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -2.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -2.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -2.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 1.7268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 2.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 2.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 1.3614 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 8 2 1 6 0 0 0 2 33 1 0 0 0 0 3 12 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 6 0 0 0 6 10 1 0 0 0 0 6 21 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 8 9 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 15 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 11 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 17 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END $$$$ XEO00864 Cinobufagin -OEChem-04222010172D 66 71 0 1 0 0 0 0 0999 V2000 5.7364 -0.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 -2.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -3.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9910 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -0.2957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3399 0.2043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6831 -1.2675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 0.2043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6079 1.2043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0770 -0.4628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6718 -1.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 1.7390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3399 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -0.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 1.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2060 0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0555 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.8453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3661 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7233 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 -3.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3446 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 -3.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -2.0993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -0.6457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 0.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4665 -0.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 -1.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 1.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 2.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 2.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -0.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 0.1673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7429 1.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 1.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 2.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9615 3.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 1.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 1.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 3.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 3.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9521 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 -1.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 3.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5372 1.4895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -4.2787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 -4.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7088 -3.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 9 1 0 0 0 0 13 2 1 1 0 0 0 2 29 1 0 0 0 0 26 3 1 1 0 0 0 3 62 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 32 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 1 0 0 0 9 13 1 0 0 0 0 9 33 1 6 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 1 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 6 0 0 0 12 13 1 0 0 0 0 12 22 1 1 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 1 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 1 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END $$$$ XEO00865 Sanguinarine -OEChem-04222009322D 39 44 0 0 0 0 0 0 0999 V2000 4.5732 3.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 4.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -3.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.3368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7841 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 2.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -2.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -3.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.5275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -0.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -0.4732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 0.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 4.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 5.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -5.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 -4.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 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 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 1 5 1 M END $$$$ XEO00866 4-hydroxycoumarin -OEChem-04222010202D 18 19 0 0 0 0 0 0 0999 V2000 4.6660 -1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO00867 Fenthion -OEChem-04222009292D 31 31 0 0 0 0 0 0 0999 V2000 3.7320 -2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.8840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ XEO00868 1,2-naphthoquinone -OEChem-04222009382D 18 19 0 0 0 0 0 0 0999 V2000 3.7320 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO00869 4-hydroxy-2-nonenal -OEChem-04222010122D 27 26 0 1 0 0 0 0 0999 V2000 5.4641 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO00870 4-oxo-2-nonenal -OEChem-04222010152D 25 24 0 0 0 0 0 0 0999 V2000 5.4641 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO00871 9,10-phenanthrenequinone -OEChem-04222009352D 24 26 0 0 0 0 0 0 0999 V2000 6.3981 -1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 2.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00872 Acetaldehyde -OEChem-04222009242D 7 6 0 0 0 0 0 0 0999 V2000 3.7320 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO00873 Alpha-linolenic acid -OEChem-04222010112D 50 49 0 0 0 0 0 0 0999 V2000 2.5369 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 43 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 M END $$$$ XEO00874 Androstenedione -OEChem-04222009342D 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 $$$$ XEO00875 Antipyrine -OEChem-04222009262D 26 27 0 0 0 0 0 0 0999 V2000 5.5202 0.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 0.3261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.9139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 2.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 3.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 3.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.3095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.2939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO00876 Arachidonic acid -OEChem-04222010062D 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 $$$$ XEO00877 Bilirubin -OEChem-04222010102D 79 82 0 0 0 0 0 0 0999 V2000 3.0786 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 3.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 2.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7546 -4.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9638 0.8553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -1.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.9614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6614 -2.5297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5535 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4503 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -1.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6815 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1226 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 2.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3305 -1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2441 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0937 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1395 -3.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 2.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1614 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1101 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8827 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 -1.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -1.3558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -1.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 0.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 1.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 0.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 0.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 0.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8147 1.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9487 1.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -0.7467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -1.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1122 2.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5834 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 1.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0448 -2.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 3.9448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 4.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 4.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1101 -1.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4678 -4.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3434 -4.2718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2975 -3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 4.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -2.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 3.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9761 -2.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5130 -1.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 4.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 3.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 74 1 0 0 0 0 2 33 1 0 0 0 0 2 75 1 0 0 0 0 3 32 2 0 0 0 0 4 33 2 0 0 0 0 5 36 2 0 0 0 0 6 37 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 36 1 0 0 0 0 9 64 1 0 0 0 0 10 29 1 0 0 0 0 10 37 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 32 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 33 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 35 2 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 31 39 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M END $$$$ XEO00878 Chrysin -OEChem-04222010112D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO00879 Coumarin -OEChem-04222009252D 17 18 0 0 0 0 0 0 0999 V2000 4.6660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO00880 Isatin -OEChem-04222009352D 16 17 0 0 0 0 0 0 0999 V2000 4.9889 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ XEO00881 Medazepam -OEChem-04222009302D 34 36 0 1 0 0 0 0 0999 V2000 6.8547 0.0492 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -2.0984 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4339 -0.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -2.0139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -2.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -2.6296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 0.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 2.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 3.2003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 3.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ XEO00882 Ethyl paraoxon -OEChem-04222009372D 32 32 0 0 0 0 0 0 0999 V2000 4.0000 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO00883 Phloretin -OEChem-04222009312D 34 35 0 0 0 0 0 0 0999 V2000 3.4030 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ XEO00884 Thiram -OEChem-04222009332D 24 23 0 0 0 0 0 0 0999 V2000 4.5981 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END $$$$ XEO00885 Eugenol -OEChem-04222009292D 24 24 0 0 0 0 0 0 0999 V2000 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00886 2-dichlorobenzene -OEChem-04222009352D 12 12 0 0 0 0 0 0 0999 V2000 3.7320 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO00887 Demeton-S-methyl -OEChem-04222009382D 27 26 0 0 0 0 0 0 0999 V2000 4.5981 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ XEO00889 Piperonyl butoxide -OEChem-04222009332D 54 55 0 0 0 0 0 0 0999 V2000 9.8744 -4.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -2.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 O 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 7.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 5.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 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 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -6.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -5.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -6.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -3.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -3.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 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 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 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 17 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 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END $$$$ XEO00890 2-methyl-4-isothiazolin-3-one -OEChem-04222009572D 12 12 0 0 0 0 0 0 0999 V2000 4.5691 0.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -1.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -1.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00893 1-nitropyrene -OEChem-04222009552D 28 31 0 0 0 0 0 0 0999 V2000 2.8549 2.9922 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 1.9922 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5993 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3993 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3993 -1.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 -2.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 0.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -1.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 1.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 -2.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 2.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -3.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO00894 2-acetylaminofluorene -OEChem-04222009332D 30 32 0 0 0 0 0 0 0999 V2000 8.3987 -1.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 0.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 1.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2214 0.9805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8126 -0.7447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2873 -0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 0.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 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 M END $$$$ XEO00895 2-amino-3-methylimidazo(4,5-f)quinoline -OEChem-04222009572D 25 27 0 0 0 0 0 0 0999 V2000 3.8936 -1.2117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 0.3977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4819 0.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 1.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -2.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1088 -1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -1.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 -2.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 1.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 2.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 1.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00896 2-naphthylamine -OEChem-04222009352D 20 21 0 0 0 0 0 0 0999 V2000 2.5369 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -1.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 1.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -0.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 1.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00897 Benz(a)anthracenes -OEChem-04222009332D 41 42 0 0 0 0 0 0 0999 V2000 3.0000 -0.2500 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2500 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8700 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 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 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 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ XEO00898 Benzo(a)pyrene -OEChem-04222009272D 32 36 0 0 0 0 0 0 0999 V2000 3.7841 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 1.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -3.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -3.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 3.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -3.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 3.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO00899 Methylcholanthrene -OEChem-04222009262D 37 41 0 0 0 0 0 0 0999 V2000 2.9180 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -2.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -2.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -3.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 3.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 3.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -1.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -3.0646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -2.6701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 -3.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -4.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -3.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 1.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 3.6484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 3.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 4.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 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 30 1 0 0 0 0 18 20 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 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END $$$$ XEO00900 Methylphosphonic difluoride -OEChem-04222010002D 8 7 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00901 Arachidoyl-coenzyme A -OEChem-04222010102D 143145 0 1 0 0 0 0 0999 V2000 21.4481 2.5973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 2.9989 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.7591 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.9372 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.1943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.4767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.4973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.9947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.3127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9753 3.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0625 3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7854 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2524 2.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6982 3.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3396 3.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5082 3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5296 2.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4211 3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2311 4.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1439 3.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9540 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8668 3.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6768 4.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.6277 2.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4206 2.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4101 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6172 3.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1329 4.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3401 4.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9049 2.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6977 2.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3506 2.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1434 2.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6872 3.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8944 3.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8558 4.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 4.2752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 2.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9748 2.2917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0735 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8663 3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9643 3.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1715 3.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.3831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.5787 4.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.7859 4.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4591 2.0317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 2.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7963 3.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5892 3.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 3.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4486 3.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.3016 4.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5087 4.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7362 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5291 1.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 0.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5192 3.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.3121 3.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 3.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 3.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.5765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.0404 3.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.1791 4.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.3133 4.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.2161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 1 68 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 7 76 1 0 0 0 0 8 33 1 0 0 0 0 9 78 1 0 0 0 0 10 79 1 0 0 0 0 13112 1 0 0 0 0 14 42 1 0 0 0 0 43 16 1 6 0 0 0 16125 1 0 0 0 0 17129 1 0 0 0 0 19 58 2 0 0 0 0 20 66 2 0 0 0 0 21 67 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 39 1 0 0 0 0 25 37 1 0 0 0 0 25 39 2 0 0 0 0 26 37 1 0 0 0 0 26110 1 0 0 0 0 26111 1 0 0 0 0 27 58 1 0 0 0 0 27 63 1 0 0 0 0 27126 1 0 0 0 0 28 67 1 0 0 0 0 28 69 1 0 0 0 0 28143 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 1 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 36 1 0 0 0 0 35 77 1 0 0 0 0 36 37 2 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 38 50 1 0 0 0 0 38 51 1 0 0 0 0 39 80 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 45 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 43 58 1 0 0 0 0 43 89 1 0 0 0 0 44 46 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 45 47 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 46 48 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 48 52 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 49 53 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 50100 1 0 0 0 0 50101 1 0 0 0 0 50102 1 0 0 0 0 51103 1 0 0 0 0 51104 1 0 0 0 0 51105 1 0 0 0 0 52 54 1 0 0 0 0 52106 1 0 0 0 0 52107 1 0 0 0 0 53 55 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54 56 1 0 0 0 0 54113 1 0 0 0 0 54114 1 0 0 0 0 55 57 1 0 0 0 0 55115 1 0 0 0 0 55116 1 0 0 0 0 56 59 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57 60 1 0 0 0 0 57119 1 0 0 0 0 57120 1 0 0 0 0 59 61 1 0 0 0 0 59121 1 0 0 0 0 59122 1 0 0 0 0 60 62 1 0 0 0 0 60123 1 0 0 0 0 60124 1 0 0 0 0 61 64 1 0 0 0 0 61127 1 0 0 0 0 61128 1 0 0 0 0 62 66 1 0 0 0 0 62130 1 0 0 0 0 62131 1 0 0 0 0 63 65 1 0 0 0 0 63132 1 0 0 0 0 63133 1 0 0 0 0 64134 1 0 0 0 0 64135 1 0 0 0 0 64136 1 0 0 0 0 65 67 1 0 0 0 0 65137 1 0 0 0 0 65138 1 0 0 0 0 68 69 1 0 0 0 0 68139 1 0 0 0 0 68140 1 0 0 0 0 69141 1 0 0 0 0 69142 1 0 0 0 0 M END $$$$ XEO00902 Lauroyl-coenzyme A -OEChem-04222010042D 119121 0 1 0 0 0 0 0999 V2000 21.4481 2.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.0224 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.7827 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.9607 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.8492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.3289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.5209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.3222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5296 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3396 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2524 2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0625 3.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9753 3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7854 3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.7665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.5702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9748 2.3152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9643 3.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1715 3.5865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6872 3.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8944 3.7645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4591 2.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 2.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 0.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9049 2.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6977 2.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 3.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4486 3.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4101 4.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6172 3.9426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7362 1.8772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5291 1.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.5181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.6277 2.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4206 2.6714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 3.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 3.2303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1489 3.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2876 4.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4218 4.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 1 61 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 7 68 1 0 0 0 0 8 33 1 0 0 0 0 9 73 1 0 0 0 0 10 74 1 0 0 0 0 13 40 1 0 0 0 0 14 82 1 0 0 0 0 39 16 1 6 0 0 0 16 93 1 0 0 0 0 17105 1 0 0 0 0 19 44 2 0 0 0 0 20 58 2 0 0 0 0 21 59 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 41 1 0 0 0 0 25 38 1 0 0 0 0 25 41 2 0 0 0 0 26 38 1 0 0 0 0 26 83 1 0 0 0 0 26 84 1 0 0 0 0 27 44 1 0 0 0 0 27 53 1 0 0 0 0 27 98 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28115 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 1 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 81 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 48 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 47 49 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 48 50 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 49 51 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 50 52 1 0 0 0 0 50 96 1 0 0 0 0 50 97 1 0 0 0 0 51 54 1 0 0 0 0 51 99 1 0 0 0 0 51100 1 0 0 0 0 52 55 1 0 0 0 0 52101 1 0 0 0 0 52102 1 0 0 0 0 53 56 1 0 0 0 0 53103 1 0 0 0 0 53104 1 0 0 0 0 54 57 1 0 0 0 0 54106 1 0 0 0 0 54107 1 0 0 0 0 55 58 1 0 0 0 0 55108 1 0 0 0 0 55109 1 0 0 0 0 56 59 1 0 0 0 0 56110 1 0 0 0 0 56111 1 0 0 0 0 57112 1 0 0 0 0 57113 1 0 0 0 0 57114 1 0 0 0 0 60 61 1 0 0 0 0 60116 1 0 0 0 0 60117 1 0 0 0 0 61118 1 0 0 0 0 61119 1 0 0 0 0 M END $$$$ XEO00903 Enzacamene -OEChem-04222010142D 41 43 0 1 0 0 0 0 0999 V2000 5.6137 -3.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -1.7911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9735 -0.8252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3420 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 -0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 3.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -1.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -2.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.8547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -1.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 1.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 1.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 0.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -3.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -2.9175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 -1.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6415 0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 1.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6415 1.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 3.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 3.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 3.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ XEO00904 Pentabromophenol -OEChem-04222009382D 13 13 0 0 0 0 0 0 0999 V2000 2.0000 0.8450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END $$$$ XEO00905 Cylindrospermopsin -OEChem-04222010222D 49 52 0 1 0 0 0 0 0999 V2000 10.7263 -1.5783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -0.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -1.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -2.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7263 -1.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 -1.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 2.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6355 2.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 0.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.4217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1282 -0.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8602 0.9217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8602 -0.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9942 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -0.0991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7263 1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5961 -0.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6379 1.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1347 -0.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 1.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 0.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5957 -1.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3927 -1.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -1.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2307 2.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5596 2.9621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 0.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 2.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0363 0.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4163 1.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -1.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -1.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 1.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -2.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 1.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 17 2 1 1 0 0 0 24 3 1 1 0 0 0 3 45 1 0 0 0 0 4 48 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 25 1 0 0 0 0 12 27 1 0 0 0 0 12 46 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 1 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 1 0 0 0 16 17 1 0 0 0 0 16 23 1 1 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 1 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 M END $$$$ XEO00906 Leptomycin B -OEChem-04222010152D 87 87 0 1 0 0 0 0 0999 V2000 14.1244 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9904 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2583 -1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8564 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7224 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8450 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 18.4545 -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 6.3301 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6104 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3704 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3424 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1024 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 30 1 0 0 0 0 4 87 1 0 0 0 0 5 30 2 0 0 0 0 6 38 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 1 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 1 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 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 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 2 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 30 1 0 0 0 0 19 60 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 6 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 1 0 0 0 22 35 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 1 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 2 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 2 0 0 0 0 28 71 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 31 34 2 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 M END $$$$ XEO00908 Synephrine -OEChem-04222009352D 25 25 0 1 0 0 0 0 0999 V2000 2.0000 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00909 Cloflucarban -OEChem-04222009372D 31 32 0 0 0 0 0 0 0999 V2000 2.0000 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$ XEO00910 Bioallethrin -OEChem-04222009382D 48 49 0 1 0 0 0 0 0999 V2000 3.7601 0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 2.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 2.7182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6261 1.8522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1261 3.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.6478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3940 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -3.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -4.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 3.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 1.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 3.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 4.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 3.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 1.6813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 1.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 2.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 2.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 5.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 5.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 4.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 4.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 5.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 5.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -1.4878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -0.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -0.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.7350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -2.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -3.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -4.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -5.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 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 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 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 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 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 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ XEO00911 Cholesteryl sulfate -OEChem-04222009592D 78 81 0 1 0 0 0 0 0999 V2000 3.4022 -2.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -3.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -3.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 -0.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6594 -1.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 -1.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9273 -1.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6056 -0.1452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 -1.9568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6056 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -2.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 0.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6594 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 -1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -3.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -1.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8948 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -3.0056 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2484 1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2054 1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1840 2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4946 3.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4731 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8268 3.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7493 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -2.3693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 -0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1919 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -2.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1430 -2.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 0.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 -0.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -1.3647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -0.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0275 -3.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4186 -2.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3096 0.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2794 0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0394 0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -0.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -0.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9138 -4.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -0.9616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 -0.3369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -4.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 -4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -1.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -2.0221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9153 0.3918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5086 0.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -2.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7099 1.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8344 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7870 1.1355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1849 2.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5916 2.0494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2045 1.5486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7978 2.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6872 3.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6010 2.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0798 3.4528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3453 3.9316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2882 4.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4127 4.3245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3653 3.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 26 2 1 1 0 0 0 3 78 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 1 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 1 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 6 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 6 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 1 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 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 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 6 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 M END $$$$ XEO00912 Estradiol 3,17-disulfate -OEChem-04222009592D 52 55 0 1 0 0 0 0 0999 V2000 11.8948 1.9480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.0624 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 1.7418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8733 2.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6886 2.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1010 0.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -2.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9056 -1.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 0.4866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6594 -0.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 -1.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9273 -0.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6056 0.7913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7934 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6056 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1892 -0.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8094 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 -1.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7493 -1.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5328 -1.4328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6635 -0.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1682 1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1919 1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 -1.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1430 -1.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3168 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 -0.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6501 0.4013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0275 -2.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4186 -1.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2794 1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6594 2.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0394 1.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 -3.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -3.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -3.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0659 2.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 7 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 15 3 1 1 0 0 0 4 51 1 0 0 0 0 7 28 1 0 0 0 0 8 52 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 6 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 1 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 6 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ XEO00913 6-nitrobenzo(a)pyrene -OEChem-04222009572D 34 38 0 0 0 0 0 0 0999 V2000 5.5161 2.7663 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3821 1.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.7663 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7841 -0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -2.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 1.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 3.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 0.0756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 0.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -3.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -3.0645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 3.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 -3.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 3.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 21 2 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO00917 Polychlorinated dibenzodioxin -OEChem-04222009542D 22 24 0 0 0 0 0 0 0999 V2000 2.0000 -1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 1.0241 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 M END $$$$ XEO00920 Perfluorohexanoic acid -OEChem-04222009592D 20 19 0 0 0 0 0 0 0999 V2000 5.0981 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END $$$$ XEO00921 Perfluorooctane sulfonic acid -OEChem-04222010002D 30 29 0 0 0 0 0 0 0999 V2000 9.7942 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.6340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 2 0 0 0 0 1 21 2 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$ XEO00925 BDE-99 -OEChem-04222009562D 23 24 0 0 0 0 0 0 0999 V2000 2.0000 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ XEO00926 Tetrabromobisphenol A -OEChem-04222009352D 33 34 0 0 0 0 0 0 0999 V2000 2.0000 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 Br 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 3.7320 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 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 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1900 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 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 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 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 M END $$$$ XEO00927 Perfluorododecanoic acid -OEChem-04222009592D 38 37 0 0 0 0 0 0 0999 V2000 7.6962 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -1.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 0.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 2.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 1.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 3.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6830 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 9.7942 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 36 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 37 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 M END $$$$ XEO00928 2-heptanone -OEChem-04222009362D 22 21 0 0 0 0 0 0 0999 V2000 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END $$$$ XEO00929 4-propylphenol -OEChem-04222009382D 22 22 0 0 0 0 0 0 0999 V2000 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO00930 Butylparaben -OEChem-04222009352D 28 28 0 0 0 0 0 0 0999 V2000 3.7320 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO00931 Diacetyl -OEChem-04222009252D 12 11 0 0 0 0 0 0 0999 V2000 3.7320 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END $$$$ XEO00932 Heptylparaben -OEChem-04222009392D 37 37 0 0 0 0 0 0 0999 V2000 3.7320 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 4.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 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 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ XEO00933 Indigo carmine -OEChem-04222010082D 38 39 0 0 0 0 0 0 0999 V2000 3.7320 0.5887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9879 0.5887 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7199 0.5887 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 0.5887 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.5870 1.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1329 1.3439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0887 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2320 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8539 1.0887 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.4879 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4879 1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4436 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4436 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3898 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2558 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1218 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2558 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1218 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2558 1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2558 -2.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6588 -1.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 2 28 1 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 21 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 32 1 0 0 0 0 24 27 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 M CHG 4 3 1 4 1 7 -1 10 -1 M END $$$$ XEO00934 Ethoxyquin -OEChem-04222009292D 35 36 0 0 0 0 0 0 0999 V2000 3.7320 0.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6282 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7482 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0912 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9382 -2.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1651 -1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8822 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -0.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -0.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.1529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 14 2 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 14 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END $$$$ XEO00935 Aurofusarin -OEChem-04222010012D 60 65 0 0 0 0 0 0 0999 V2000 13.4863 1.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -1.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7263 -1.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9779 2.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 -2.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4747 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8603 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8603 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9663 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7263 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9663 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7263 1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4863 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3923 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2564 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0564 -2.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7263 2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9281 -0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2632 -1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 1.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5685 1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7921 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9443 2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -1.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8200 2.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2024 3.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 -2.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0540 -3.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6764 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 35 1 0 0 0 0 2 32 1 0 0 0 0 2 36 1 0 0 0 0 3 21 1 0 0 0 0 3 41 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 47 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 33 2 0 0 0 0 12 34 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 29 2 0 0 0 0 18 26 1 0 0 0 0 18 30 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 44 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 40 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 49 1 0 0 0 0 39 50 1 0 0 0 0 39 51 1 0 0 0 0 40 52 1 0 0 0 0 40 53 1 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 41 56 1 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 42 59 1 0 0 0 0 42 60 1 0 0 0 0 M END $$$$ XEO00936 Sporidesmin -OEChem-04222010012D 50 54 0 1 0 0 0 0 0999 V2000 4.6193 -3.6428 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 1.1428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 2.1428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 -1.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -1.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 2.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 0.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -2.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5544 1.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 0.3690 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0204 2.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 -0.4321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8174 0.4757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4204 0.6428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2112 -0.3290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4870 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 2.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5544 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 3.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -2.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4693 1.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 -0.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 -1.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 -0.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 1.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 1.5701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 0.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0404 3.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 4.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 3.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7517 3.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 3.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 2.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -0.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -1.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -3.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -4.2448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -3.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 13 4 1 1 0 0 0 4 33 1 0 0 0 0 16 5 1 6 0 0 0 5 34 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 1 0 0 0 15 16 1 0 0 0 0 15 20 1 6 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 6 0 0 0 21 25 2 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 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 2 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END $$$$ XEO00937 2,4,5-trichlorophenol -OEChem-04222009352D 13 13 0 0 0 0 0 0 0999 V2000 2.0000 0.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO00938 Azoxystrobin -OEChem-04222010092D 47 49 0 0 0 0 0 0 0999 V2000 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 N 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 -1.0000 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 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 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 11.1972 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 17 2 0 0 0 0 6 16 2 0 0 0 0 6 27 1 0 0 0 0 7 20 1 0 0 0 0 7 27 2 0 0 0 0 8 30 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 25 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 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ XEO00939 Benomyl -OEChem-04222009562D 39 40 0 0 0 0 0 0 0999 V2000 4.3211 1.2281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.2714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2772 1.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 1.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 3.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 2.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 2.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 3.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4179 3.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -3.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -3.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -2.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END $$$$ XEO00940 Captafol -OEChem-04222009542D 27 28 0 1 0 0 0 0 0999 V2000 7.6279 0.0554 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -0.9446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.1767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0786 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.9214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -0.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -1.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00941 Captan -OEChem-04222009362D 24 25 0 1 0 0 0 0 0999 V2000 5.8958 -1.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.7320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.3660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ XEO00942 Cyproconazole -OEChem-04222010012D 38 40 0 1 0 0 0 0 0999 V2000 3.3100 -3.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -0.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7587 -0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.8170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3100 0.8170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4440 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -0.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 2.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 3.5815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 1.2155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 0.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 1.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -1.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 20 2 0 0 0 0 5 18 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ XEO00943 Cyprodinil -OEChem-04222010012D 32 34 0 0 0 0 0 0 0999 V2000 4.7320 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -0.4681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 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 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 11 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 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ XEO00944 Enilconazole -OEChem-04222009572D 33 34 0 1 0 0 0 0 0999 V2000 2.0000 -0.5194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END $$$$ XEO00945 Epoxiconazole -OEChem-04222010102D 36 39 0 1 0 0 0 0 0999 V2000 7.5468 1.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.4737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.1354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.0670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8147 0.9330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4487 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 1.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0502 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -1.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 -1.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 3.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 4.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 23 2 0 0 0 0 6 18 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 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 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ XEO00946 Fenarimol -OEChem-04222009572D 34 36 0 1 0 0 0 0 0999 V2000 2.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 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 4.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 6.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3520 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 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 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ XEO00947 Fludioxonil -OEChem-04222010012D 24 26 0 0 0 0 0 0 0999 V2000 6.0709 -2.1080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -0.9324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 0.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 2.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 2.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 18 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ XEO00948 Flusilazole -OEChem-04222010002D 37 39 0 0 0 0 0 0 0999 V2000 4.0000 0.2679 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 1.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -0.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -0.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2009 2.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 22 2 0 0 0 0 6 19 2 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 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 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 20 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 22 37 1 0 0 0 0 M END $$$$ XEO00949 Flutolanil -OEChem-04222009572D 39 40 0 0 0 0 0 0 0999 V2000 3.3660 -1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 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 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 25 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 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 20 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END $$$$ XEO00950 Fluxapyroxad -OEChem-04222010182D 39 41 0 0 0 0 0 0 0999 V2000 7.5745 3.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 2.6669 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -0.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.6366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6856 -1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4465 2.9643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 -1.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -1.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2520 -0.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 31 1 0 0 0 0 19 26 1 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 M END $$$$ XEO00951 Hexachlorobenzene -OEChem-04222009362D 12 12 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ XEO00952 Hexaconazole -OEChem-04222009592D 37 38 0 1 0 0 0 0 0999 V2000 2.0000 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6488 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7320 0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 3.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 1.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -0.4293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 -0.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 -0.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 0.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -1.3933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -1.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -0.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 3.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7974 2.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 20 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 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 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 M END $$$$ XEO00953 Mancozeb -OEChem-04222010092D 34 30 0 0 0 0 0 0 0999 V2000 10.6603 -0.2500 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 Mn 0 2 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 22 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M CHG 6 1 2 2 2 3 -1 4 -1 5 -1 6 -1 M END $$$$ XEO00954 Polyhexamethyleneguanidine -OEChem-04222010182D 33 32 0 0 0 0 0 0 0999 V2000 4.5981 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.9651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 11 2 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 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 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END $$$$ XEO00955 Prochloraz -OEChem-04222010002D 39 40 0 0 0 0 0 0 0999 V2000 5.4641 -1.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 3.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 4.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 4.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -0.8882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 4.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 2.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 4.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 20 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 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 M END $$$$ XEO00956 Propiconazole -OEChem-04222009572D 39 41 0 1 0 0 0 0 0999 V2000 3.4403 -0.2736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.2736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 0.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 1.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.0865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 0.7264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4814 1.6774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6724 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6403 2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 2.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 2.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 1.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 1.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 0.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -0.1301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5540 3.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 2.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -0.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7830 2.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1811 3.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 3.8633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -2.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -2.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 0.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 3.0942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 22 2 0 0 0 0 7 20 2 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 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 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 M END $$$$ XEO00957 Tebuconazole -OEChem-04222010012D 43 44 0 1 0 0 0 0 0999 V2000 2.8660 -3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 0.7794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -0.6987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4345 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 2.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.3700 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 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -0.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0009 -0.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 15 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END $$$$ XEO00958 Triadimefon -OEChem-04222009572D 36 37 0 1 0 0 0 0 0999 V2000 2.8660 -3.5194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.5684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 3.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 2.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 2.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 2.3768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 4.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 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 19 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 M END $$$$ XEO00959 Triphenyltin hydroxide -OEChem-04222010142D 37 38 0 0 0 0 0 0 0999 V2000 3.4749 -0.0442 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 2.4749 -0.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 -0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -2.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 2.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 0.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -1.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 0.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 -1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 1.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 -1.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 2.4795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 -2.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 1.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 2.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -3.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 -0.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 3.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 30 1 0 0 0 0 14 20 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 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 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M RAD 1 1 2 M END $$$$ XEO00960 Vinclozolin -OEChem-04222009572D 27 28 0 1 0 0 0 0 0999 V2000 2.0280 -3.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 -3.0194 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 1.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 0.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 1.5194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5691 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 1.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 2.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 2.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 2.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00961 Triphenyltin chloride -OEChem-04222009382D 35 37 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -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 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 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 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.4030 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 5.8100 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END $$$$ XEO00962 2,4,6-trichlorophenol -OEChem-04222009352D 13 13 0 0 0 0 0 0 0999 V2000 5.4641 0.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO00963 Zeranol -OEChem-04222010092D 49 50 0 1 0 0 0 0 0999 V2000 7.7748 2.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 1.3807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -3.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 2.3807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9088 1.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 2.3807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0427 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -2.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 3.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 1.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 0.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3854 0.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9868 1.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 1.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 1.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9868 -0.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3854 -0.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 3.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5102 -1.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -1.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 2.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 0.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 0.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 3.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 2.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -1.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -3.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 1 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 18 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ XEO00964 Uranium -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 U 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO00965 Cyanoginosin LR -OEChem-04222010062D 145146 0 1 0 0 0 0 0999 V2000 9.3188 -1.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -4.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5925 5.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6109 4.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5021 2.4186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9147 8.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 2.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 1.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 5.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 8.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8089 0.7195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 -0.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9967 4.3752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4229 6.8551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 7.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9629 -1.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 6.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4445 -2.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9267 -3.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9999 0.1317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0858 -0.2364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8721 2.3948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1518 6.1705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1561 0.1317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0595 3.3771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9223 6.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7556 7.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4816 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0701 -0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4463 1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6877 5.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4814 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8231 2.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7687 -4.5415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4832 -5.2412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5261 8.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8183 8.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 2.3948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0575 3.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5516 -1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9631 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 -3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2345 -6.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3030 -2.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5466 7.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 7.5855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8056 -4.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 4.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -6.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 -3.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 2.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7033 8.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 5.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7003 -7.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9122 -6.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 7.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1608 -5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4447 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 -8.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6266 -7.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 6.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 -8.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 7.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6049 -0.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -0.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1183 1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1713 6.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -0.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4979 3.8155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2286 6.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5064 7.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2779 7.3988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8947 -0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5765 -1.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2333 0.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 -0.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6057 4.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0683 -0.5657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3865 -0.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6315 1.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4128 1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0147 2.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -1.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 -0.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 -1.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7873 7.3567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 -5.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9213 7.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0038 8.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 8.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0344 8.7236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2372 8.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6022 7.5614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 -1.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3762 -1.8416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0580 -2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 -5.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 -6.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6146 -3.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 3.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 3.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1680 8.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -4.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -4.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 -5.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 4.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 4.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 -2.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 -3.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 -3.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 8.4999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7810 9.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 8.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 8.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2297 4.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1031 -8.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0663 -6.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7270 -6.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6038 -6.1057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5946 -5.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2606 -9.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2238 -7.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 7.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 7.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 6.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8209 -8.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 8.2305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 7.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7431 -3.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7656 -2.0297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 -3.9378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3068 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 33 2 0 0 0 0 41 3 1 1 0 0 0 3 64 1 0 0 0 0 4 34 2 0 0 0 0 5 38 2 0 0 0 0 6 45 1 0 0 0 0 6127 1 0 0 0 0 7 45 2 0 0 0 0 8 52 2 0 0 0 0 9 58 1 0 0 0 0 9138 1 0 0 0 0 10 58 2 0 0 0 0 11 60 2 0 0 0 0 12 63 2 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 13 83 1 0 0 0 0 14 24 1 0 0 0 0 14 32 1 0 0 0 0 14 84 1 0 0 0 0 15 28 1 0 0 0 0 15 34 1 0 0 0 0 15 85 1 0 0 0 0 16 26 1 0 0 0 0 16 52 1 0 0 0 0 16 96 1 0 0 0 0 17 38 1 0 0 0 0 17 44 1 0 0 0 0 17105 1 0 0 0 0 18 53 1 0 0 0 0 18 63 1 0 0 0 0 18126 1 0 0 0 0 19 47 1 0 0 0 0 19 66 2 0 0 0 0 20 60 1 0 0 0 0 20 65 1 0 0 0 0 20 69 1 0 0 0 0 21 66 1 0 0 0 0 21142 1 0 0 0 0 21143 1 0 0 0 0 22 66 1 0 0 0 0 22144 1 0 0 0 0 22145 1 0 0 0 0 23 31 1 1 0 0 0 23 32 1 0 0 0 0 23 72 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 1 0 0 0 24 73 1 0 0 0 0 25 28 1 0 0 0 0 25 33 1 0 0 0 0 25 36 1 6 0 0 0 25 74 1 0 0 0 0 26 29 1 1 0 0 0 26 34 1 0 0 0 0 26 75 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 6 0 0 0 27 76 1 0 0 0 0 28 45 1 1 0 0 0 28 77 1 0 0 0 0 29 30 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 80 1 0 0 0 0 31 35 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 35 47 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 46 2 0 0 0 0 37 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 39 94 1 0 0 0 0 40 41 1 0 0 0 0 40 48 1 0 0 0 0 40 54 1 1 0 0 0 40 95 1 0 0 0 0 41 49 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 44 51 1 0 0 0 0 44 58 1 1 0 0 0 44104 1 0 0 0 0 46 50 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 48 50 2 0 0 0 0 48111 1 0 0 0 0 49 56 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 50 57 1 0 0 0 0 51 55 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 52 53 1 0 0 0 0 53 59 1 6 0 0 0 53114 1 0 0 0 0 54115 1 0 0 0 0 54116 1 0 0 0 0 54117 1 0 0 0 0 55 60 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 56 61 2 0 0 0 0 56 62 1 0 0 0 0 57120 1 0 0 0 0 57121 1 0 0 0 0 57122 1 0 0 0 0 59123 1 0 0 0 0 59124 1 0 0 0 0 59125 1 0 0 0 0 61 67 1 0 0 0 0 61128 1 0 0 0 0 62 68 2 0 0 0 0 62129 1 0 0 0 0 63 65 1 0 0 0 0 64130 1 0 0 0 0 64131 1 0 0 0 0 64132 1 0 0 0 0 65 71 2 0 0 0 0 67 70 2 0 0 0 0 67133 1 0 0 0 0 68 70 1 0 0 0 0 68134 1 0 0 0 0 69135 1 0 0 0 0 69136 1 0 0 0 0 69137 1 0 0 0 0 70139 1 0 0 0 0 71140 1 0 0 0 0 71141 1 0 0 0 0 M END $$$$ XEO00966 2,4,5-trichlorophenoxyacetic acid -OEChem-04222009262D 19 19 0 0 0 0 0 0 0999 V2000 2.0000 -0.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ XEO00967 Alachlor -OEChem-04222009262D 38 38 0 0 0 0 0 0 0999 V2000 6.3301 2.5000 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 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.0369 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 2.5560 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 27 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 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 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END $$$$ XEO00968 Amitrole -OEChem-04222009262D 10 10 0 0 0 0 0 0 0999 V2000 2.8090 -0.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 M END $$$$ XEO00969 Atrazine -OEChem-04222009272D 28 28 0 0 0 0 0 0 0999 V2000 4.5981 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ XEO00970 Bensulide -OEChem-04222009382D 47 47 0 0 0 0 0 0 0999 V2000 3.0000 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -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 3.0000 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 0.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 2.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 -0.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 0.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END $$$$ XEO00971 Diquat -OEChem-04222009352D 26 28 0 0 0 0 0 0 0999 V2000 5.5321 -0.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2673 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4421 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 -1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -1.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -2.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 -2.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -0.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 1.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9882 1.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 2 1 1 2 1 M END $$$$ XEO00972 Dithiopyr -OEChem-04222010012D 41 41 0 0 0 0 0 0 0999 V2000 4.4936 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 0.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 1.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -0.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1136 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 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 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 23 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 M END $$$$ XEO00973 Diuron -OEChem-04222009282D 24 24 0 0 0 0 0 0 0999 V2000 2.0000 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ XEO00975 Isoproturon -OEChem-04222009562D 33 33 0 0 0 0 0 0 0999 V2000 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 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 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 13 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 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END $$$$ XEO00976 Metolachlor -OEChem-04222009302D 41 41 0 1 0 0 0 0 0999 V2000 2.8660 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 3 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 5.4641 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 6.3301 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 3.7320 0.5000 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 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 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 12 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 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 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ XEO00977 Oryzalin -OEChem-04222009562D 41 41 0 0 0 0 0 0 0999 V2000 4.5981 -2.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.6550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 3.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 3.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 4 4 -1 5 -1 9 1 10 1 M END $$$$ XEO00978 Pretilachlor -OEChem-04222010012D 47 47 0 0 0 0 0 0 0999 V2000 6.3301 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 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 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 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 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END $$$$ XEO00979 Propazine -OEChem-04222009322D 31 31 0 0 0 0 0 0 0999 V2000 5.4641 -1.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 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 2.2460 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 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 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END $$$$ XEO00980 Simazine -OEChem-04222009322D 25 25 0 0 0 0 0 0 0999 V2000 5.4641 -1.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ XEO00981 Terbutylazine -OEChem-04222009552D 31 31 0 0 0 0 0 0 0999 V2000 4.7320 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9316 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 1.0369 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 11 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ XEO00982 Monomethylarsonic acid -OEChem-04222009362D 10 9 0 0 0 0 0 0 0999 V2000 3.4030 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00983 Sodium hypochlorite -OEChem-04222010192D 3 1 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 M CHG 2 2 1 3 -1 M END $$$$ XEO00984 Galaxolide -OEChem-04222010012D 45 47 0 1 0 0 0 0 0999 V2000 2.0000 -0.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -0.1391 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4783 0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -0.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9061 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 -0.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 -0.1391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 1.6155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 1.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 1.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 2.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 1.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 -2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 -1.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6519 -1.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 -1.7049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -2.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.2107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -1.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -1.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.2756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 1.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 2.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 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 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END $$$$ XEO00985 Hexyl cinnamic aldehyde -OEChem-04222010082D 36 36 0 0 0 0 0 0 0999 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 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 8.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4631 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 8.6182 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END $$$$ XEO00986 Isosafrole -OEChem-04222010072D 22 23 0 0 0 0 0 0 0999 V2000 7.2764 0.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -0.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 0.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO00987 1-naphthylamine -OEChem-04222009362D 20 21 0 0 0 0 0 0 0999 V2000 2.8660 -1.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00988 2,6-dimethylnaphthalene -OEChem-04222009382D 24 25 0 0 0 0 0 0 0999 V2000 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00989 2-methylindole -OEChem-04222009352D 19 20 0 0 0 0 0 0 0999 V2000 4.6783 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8819 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO00990 2-naphthol -OEChem-04222009362D 19 20 0 0 0 0 0 0 0999 V2000 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00991 Acenaphthenes -OEChem-04222009352D 22 24 0 0 0 0 0 0 0999 V2000 3.8000 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 1.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 2.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 2.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 1.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.1092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO00992 Acrylonitrile -OEChem-04222009362D 7 6 0 0 0 0 0 0 0999 V2000 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO00993 Alizarin -OEChem-04222009342D 26 28 0 0 0 0 0 0 0999 V2000 6.4144 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 0.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO00994 Arsenic disulfide -OEChem-04222010182D 2 1 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 As 0 4 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M RAD 1 1 2 M END $$$$ XEO00996 Benzaldehydes -OEChem-04222009242D 14 14 0 0 0 0 0 0 0999 V2000 3.7320 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO00997 Bisphenol F -OEChem-04222009382D 27 28 0 0 0 0 0 0 0999 V2000 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO00998 Butylbenzyl phthalate -OEChem-04222009272D 43 44 0 0 0 0 0 0 0999 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.0600 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 13 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 9 16 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 12 17 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 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END $$$$ XEO00999 Butyraldehyde -OEChem-04222009242D 13 12 0 0 0 0 0 0 0999 V2000 2.0000 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END $$$$ XEO01000 Carbon tetrachloride -OEChem-04222009332D 5 4 0 0 0 0 0 0 0999 V2000 3.7320 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END $$$$ XEO01001 Chloric acid -OEChem-04222009542D 5 4 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 M END $$$$ XEO01002 Chromium nitrate -OEChem-04222009552D 13 9 0 0 0 0 0 0 0999 V2000 0.6160 0.5000 0.0000 Cr 0 1 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8660 4.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 M CHG 8 1 3 2 -1 3 -1 4 -1 5 -1 6 -1 7 -1 11 1 M CHG 2 12 1 13 1 M END $$$$ XEO01003 Cumene -OEChem-04222009352D 21 21 0 0 0 0 0 0 0999 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO01004 Diethylhexyl phthalate -OEChem-04222009362D 66 66 0 1 0 0 0 0 0999 V2000 10.6603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -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 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.4631 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 4.9081 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 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 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 22 24 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 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 M END $$$$ XEO01005 Dimethyl amines -OEChem-04222009252D 10 9 0 0 0 0 0 0 0999 V2000 2.8660 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END $$$$ XEO01006 Dimethyl nitrosamine -OEChem-04222009342D 11 10 0 0 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO01007 Ethyl benzene -OEChem-04222009352D 18 18 0 0 0 0 0 0 0999 V2000 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO01008 Ferric oxide -OEChem-04222010212D 11 6 0 0 0 0 0 0 0999 V2000 0.0000 2.5000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO01009 Glycidamide -OEChem-04222010012D 11 11 0 1 0 0 0 0 0999 V2000 4.2320 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4720 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7320 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 0.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO01011 Heptanal -OEChem-04222009362D 22 21 0 0 0 0 0 0 0999 V2000 8.0622 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 M END $$$$ XEO01012 Indan -OEChem-04222009372D 19 20 0 0 0 0 0 0 0999 V2000 5.2619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01013 Malachite green -OEChem-04222009382D 51 52 0 0 0 0 0 0 0999 V2000 10.0021 4.0785 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 6.5991 7.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.0369 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1350 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.0369 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 2.2690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 6.5369 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 4.0010 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 3.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 5.2269 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 4.5380 2.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.4169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 8.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 6.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 7.0739 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 3.6910 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 15 2 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO01014 Molybdenum trioxide -OEChem-04222009392D 4 3 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 Mo 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 M END $$$$ XEO01015 Naphthenic acid -OEChem-04222010192D 30 30 0 1 0 0 0 0 0999 V2000 4.8198 2.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 2.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.1793 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5878 -1.7181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2788 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.2706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -1.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -2.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -2.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 0.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 1.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -3.6929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -4.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -3.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 3.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO01016 N-hexane -OEChem-04222009362D 20 19 0 0 0 0 0 0 0999 V2000 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END $$$$ XEO01017 Nitric acid -OEChem-04222009252D 5 4 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 M CHG 2 2 -1 4 1 M END $$$$ XEO01018 Perfluorodecanoic acid -OEChem-04222009372D 32 31 0 0 0 0 0 0 0999 V2000 6.8301 -1.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 0.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 1.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 0.3170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 0.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.5490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.4510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -3.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6830 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 8.9282 1.1830 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 9.7942 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 31 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$ XEO01019 Phosphorous acids -OEChem-04222010022D 7 6 0 0 0 0 0 0 0999 V2000 3.4030 0.4050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ XEO01020 Picolines -OEChem-04222009362D 14 14 0 0 0 0 0 0 0999 V2000 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ XEO01022 Polyethylene -OEChem-04222009342D 6 5 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END $$$$ XEO01023 Sodium arsenate -OEChem-04222010192D 8 6 0 0 0 0 0 0 0999 V2000 3.4030 -0.2685 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2685 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.2690 0.2315 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M CHG 2 2 1 3 -1 M END $$$$ XEO01024 Sodium bichromate -OEChem-04222009552D 11 8 0 0 0 0 0 0 0999 V2000 3.7320 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2320 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 M CHG 4 3 1 4 1 6 -1 7 -1 M END $$$$ XEO01025 Styrene -OEChem-04222009362D 16 16 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END $$$$ XEO01026 Tetrachloroethylene -OEChem-04222009562D 6 5 0 0 0 0 0 0 0999 V2000 4.5981 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 M END $$$$ XEO01027 Thioflavin T -OEChem-04222009542D 40 41 0 0 0 0 0 0 0999 V2000 4.6012 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 4.0812 3.3126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 4.9220 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6648 4.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 5.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 3.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 3.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 3.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.4973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 5.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 6.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 6.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 5.5203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 2.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 5.5203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 2.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 2.9413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 2.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7018 3.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7018 4.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 5.5203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 5.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 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 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO01028 Toluene 2,4-diisocyanate -OEChem-04222009382D 19 19 0 0 0 0 0 0 0999 V2000 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01029 Trinitrotoluene -OEChem-04222009362D 21 21 0 0 0 0 0 0 0999 V2000 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M CHG 6 1 -1 2 -1 5 -1 7 1 8 1 9 1 M END $$$$ XEO01030 Triparacresyl phosphate -OEChem-04222009352D 47 49 0 0 0 0 0 0 0999 V2000 6.5000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7690 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 20 2 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END $$$$ XEO01031 Tris(1,3-dichloro-2-propyl)phosphate -OEChem-04222009562D 35 34 0 0 0 0 0 0 0999 V2000 8.0622 -2.4820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9821 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 1.6160 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9821 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -1.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 2.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 0.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 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 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END $$$$ XEO01032 Zinc oxide -OEChem-04222009392D 2 1 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END $$$$ XEO01033 Diethyl phthalate -OEChem-04222009352D 30 30 0 0 0 0 0 0 0999 V2000 3.7320 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO01034 Pentanal -OEChem-04222009362D 16 15 0 0 0 0 0 0 0999 V2000 6.3301 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END $$$$ XEO01035 1-chloronaphthalene -OEChem-04222009352D 18 19 0 0 0 0 0 0 0999 V2000 2.8660 -1.5173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01036 Acephate -OEChem-04222009262D 20 19 0 1 0 0 0 0 0999 V2000 2.8660 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3660 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.2320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ XEO01037 Aldicarb -OEChem-04222010162D 26 25 0 0 0 0 0 0 0999 V2000 2.8660 -0.5600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 1.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO01038 Azinphosmethyl -OEChem-04222009272D 31 32 0 0 0 0 0 0 0999 V2000 7.2641 0.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 1.3834 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.5173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 -0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 -0.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 1.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -0.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -1.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO01039 Benfuracarb -OEChem-04222009572D 58 59 0 1 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 3.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 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 6.3301 -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 3 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 4.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 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 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 5.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 5.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 4.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1706 5.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 5.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 3.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1706 3.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 4.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3577 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 2.2460 -2.2500 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 3.4860 -2.2500 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 1.4631 -0.4400 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 3.9875 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 6 25 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 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 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END $$$$ XEO01040 Bifenthrin -OEChem-04222010152D 51 53 0 1 0 0 0 0 0999 V2000 4.5981 -4.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -3.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0981 -1.8840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8840 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 5.9641 0.6160 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 6.8301 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 5.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -3.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -1.7235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 1.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 0.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6541 2.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 6.2360 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 16 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 8 30 1 0 0 0 0 9 13 1 1 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 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 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END $$$$ XEO01041 Bioresmethrin -OEChem-04222010032D 51 53 0 1 0 0 0 0 0999 V2000 6.8970 0.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2983 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3929 1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 1.8019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4793 0.8074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9807 2.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8916 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7649 3.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 3.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0657 2.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 0.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4823 1.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3451 2.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 2.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2332 0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0518 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 2.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 4.6902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1060 5.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 4.1858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6946 2.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3760 3.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8242 4.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 -1.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -0.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -1.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 0.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 1 0 0 0 5 26 1 0 0 0 0 6 10 1 6 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ XEO01042 Chlorfenvinphos -OEChem-04222010132D 34 34 0 0 0 0 0 0 0999 V2000 2.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 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 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 0.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 0.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 4.0000 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 4.8441 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 0.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 1.2540 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 5.1350 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO01043 Chlorfluazuron -OEChem-04222010012D 43 45 0 0 0 0 0 0 0999 V2000 3.7320 2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.5670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 5.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 4.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0670 0.0000 N 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 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 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0670 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 8.0622 3.5670 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 8.9282 5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.2570 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 2.3291 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 26 2 0 0 0 0 11 28 2 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 37 1 0 0 0 0 13 26 1 0 0 0 0 13 28 1 0 0 0 0 13 40 1 0 0 0 0 14 21 1 0 0 0 0 14 27 2 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 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 27 39 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END $$$$ XEO01044 Clothianidin -OEChem-04222010212D 23 23 0 0 0 0 0 0 0999 V2000 9.1165 0.1348 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -0.1440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -1.7704 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 0.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.1640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 1.3948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7923 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5963 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5474 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8564 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1078 -0.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -0.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 1.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4920 1.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 1.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 1.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 0.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 0.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 3 -1 9 1 M END $$$$ XEO01045 Cyfluthrin -OEChem-04222010022D 47 49 0 1 0 0 0 0 0999 V2000 10.7942 3.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 1.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 2.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4282 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1830 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 3.7320 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2226 1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1182 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 3.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 18 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ XEO01046 Cypermethrin -OEChem-04222009282D 47 49 0 1 0 0 0 0 0999 V2000 9.0622 4.3170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 3.3170 0.0000 C 0 0 3 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 5.9641 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 5.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 5.2200 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 5.6541 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 17 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 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 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ XEO01047 Decamethrin -OEChem-04222009572D 47 49 0 1 0 0 0 0 0999 V2000 9.0622 4.3170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.8170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 3.3170 0.0000 C 0 0 1 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 5.9641 4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 5.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 5.2200 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 5.6541 4.1461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 15 3 1 1 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 17 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 8 29 1 0 0 0 0 9 13 1 1 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 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 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ XEO01048 Dichlorodiphenyl dichloroethane -OEChem-04222009342D 28 29 0 0 0 0 0 0 0999 V2000 2.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01049 Dichlorvos -OEChem-04222009282D 18 17 0 0 0 0 0 0 0999 V2000 7.1962 -0.4330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO01050 Dicrotophos -OEChem-04222010132D 31 30 0 0 0 0 0 0 0999 V2000 3.7320 -0.3660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 10 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 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 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 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ XEO01051 Dieldrin -OEChem-04222010082D 27 31 0 1 0 0 0 0 0999 V2000 5.5470 -1.7800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8555 1.7800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 -0.2509 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 0.3004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -1.0587 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 1.1082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -0.4753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5986 0.5247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7326 -0.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7326 1.0247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8665 -0.4753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8665 0.5247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7447 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -0.7800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5448 0.8295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1284 0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 -0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -1.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 1.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -1.8253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 1.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -1.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 0.7368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 1.7911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 16 2 1 6 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 12 7 1 1 0 0 0 13 7 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 6 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 6 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 1 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 6 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 2 0 0 0 0 M END $$$$ XEO01052 Fenitrothion -OEChem-04222009562D 29 29 0 0 0 0 0 0 0999 V2000 5.0981 -0.8840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO01053 Fenvalerate -OEChem-04222009292D 52 54 0 1 0 0 0 0 0999 V2000 6.3301 6.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 3 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 7.1962 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 6.3301 5.0000 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 3.7320 0.5000 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 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -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 2.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.8100 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 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END $$$$ XEO01054 Fonofos -OEChem-04222009392D 29 29 0 1 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.1160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 2.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO01055 Heptachlor -OEChem-04222009292D 22 24 0 1 0 0 0 0 0999 V2000 4.7225 -1.3367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 1.5610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 2.5723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 1.9845 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -2.5723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -1.7456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5051 0.5863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -0.9628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2666 -0.0231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9813 -0.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2401 0.5951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5035 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -1.5728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3802 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 0.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -1.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 0.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -1.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$ XEO01056 Heptenophos -OEChem-04222009582D 27 28 0 1 0 0 0 0 0999 V2000 3.4132 2.5324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -0.8584 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -1.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 -1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 0.8197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1271 1.8197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0781 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 1.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 0.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -0.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 0.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 2.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 1.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -2.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -2.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 0.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ XEO01057 Isocarbophos -OEChem-04222010012D 34 34 0 1 0 0 0 0 0999 V2000 7.6962 0.3240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.1900 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -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 5.6962 2.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 8 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ XEO01058 Isomalathion -OEChem-04222010012D 38 37 0 1 0 0 0 0 0999 V2000 4.5981 1.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1340 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.2416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ XEO01059 Methamidophos -OEChem-04222009302D 15 14 0 1 0 0 0 0 0999 V2000 4.2690 0.1940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3060 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.9030 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 0.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO01060 Methomyl -OEChem-04222010132D 20 19 0 0 0 0 0 0 0999 V2000 7.1962 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ XEO01061 Mipafox -OEChem-04222009372D 27 26 0 0 0 0 0 0 0999 V2000 4.5981 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO01062 Monocrotophos -OEChem-04222010132D 28 27 0 0 0 0 0 0 0999 V2000 3.7320 -0.3660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01063 Arthodibrom -OEChem-04222009312D 20 19 0 1 0 0 0 0 0999 V2000 5.4641 -1.3660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO01064 Parathion -OEChem-04222009252D 32 32 0 0 0 0 0 0 0999 V2000 4.5000 0.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 1.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO01065 Phenthoate -OEChem-04222009542D 36 36 0 1 0 0 0 0 0999 V2000 4.5981 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -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 4.5981 -2.5000 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 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6200 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 5.1350 -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 5.1350 -2.8100 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 1.3894 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 0.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 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 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 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END $$$$ XEO01066 Phosphamidon -OEChem-04222010092D 37 36 0 0 0 0 0 0 0999 V2000 6.3301 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 22 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 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 15 2 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END $$$$ XEO01067 Pirimicarb -OEChem-04222009562D 35 35 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 4.5981 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.7500 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 8.5991 0.5600 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 6.5762 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 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 8 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 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 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END $$$$ XEO01068 Profenofos -OEChem-04222009572D 33 33 0 1 0 0 0 0 0999 V2000 3.7320 -3.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 P 0 0 3 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 4.0981 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 1.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 3.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 2.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 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 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 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 13 16 1 0 0 0 0 14 17 2 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 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 M END $$$$ XEO01069 Pyrethrins -OEChem-04222010212D 107109 0 1 0 0 0 0 0999 V2000 5.0792 4.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8703 17.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 3.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2716 16.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 13.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 15.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 6.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7182 19.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 14.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 2.1844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8981 2.5912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7757 15.1560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6893 15.5628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2058 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 13.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 14.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 2.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 15.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4859 3.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 16.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 14.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 5.1228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4581 18.0943 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4078 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 13.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 14.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4581 18.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 6.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 19.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 6.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 19.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 6.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 19.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 6.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 19.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 7.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 20.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 13.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 8.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 21.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 9.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 22.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 9.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 22.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 10.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 23.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 2.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 3.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 15.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 15.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 1.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 0.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 0.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7233 0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 1.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 2.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 14.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 13.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 13.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 13.8471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1959 14.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 15.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 15.8269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 5.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 17.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 1.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 0.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 0.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 0.8186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 13.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 12.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 13.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 4.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2734 4.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 17.4777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 17.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 6.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 6.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 5.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 19.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 19.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 18.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 8.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5564 7.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 21.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 20.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 14.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 13.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5699 7.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3611 20.8232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 9.4716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2872 22.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4360 9.3516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2271 22.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4360 10.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 10.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2271 23.9432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1532 23.9432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 25 1 1 6 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 30 1 0 0 0 0 5 43 1 0 0 0 0 6 30 2 0 0 0 0 7 37 2 0 0 0 0 8 38 2 0 0 0 0 9 11 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 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 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 11 52 1 0 0 0 0 12 21 1 1 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 54 1 0 0 0 0 14 22 1 1 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 23 2 0 0 0 0 19 68 1 0 0 0 0 20 24 2 0 0 0 0 20 69 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 33 1 0 0 0 0 25 70 1 0 0 0 0 26 32 1 0 0 0 0 26 34 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 31 37 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 38 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 35 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 44 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 45 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 44 46 2 0 0 0 0 44 98 1 0 0 0 0 45 47 2 0 0 0 0 45 99 1 0 0 0 0 46 48 1 0 0 0 0 46100 1 0 0 0 0 47 49 1 0 0 0 0 47101 1 0 0 0 0 48 50 2 0 0 0 0 48102 1 0 0 0 0 49 51 2 0 0 0 0 49103 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 M END $$$$ XEO01070 Tebufenozide -OEChem-04222010012D 54 55 0 0 0 0 0 0 0999 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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 5.9641 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 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 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -0.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 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 9 1 0 0 0 0 4 11 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 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 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 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END $$$$ XEO01071 Thiamethoxam -OEChem-04222010142D 28 29 0 0 0 0 0 0 0999 V2000 7.8195 2.8080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 1.6865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8080 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3080 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -3.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -0.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 4 -1 10 1 M END $$$$ XEO01072 Trichlorfon -OEChem-04222009332D 20 19 0 1 0 0 0 0 0999 V2000 4.9641 -1.3380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.3940 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0280 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -0.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO01073 Dimethoate -OEChem-04222009282D 24 23 0 0 0 0 0 0 0999 V2000 4.5981 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO01074 Endosulfan -OEChem-04222009282D 25 27 0 1 0 0 0 0 0999 V2000 6.2455 -1.6657 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 1.2321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 2.2433 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 1.6555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -2.0746 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 0.2573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.5575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -1.2918 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7896 -0.3521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5043 -0.6998 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7631 0.2661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0265 1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9032 -1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -2.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 -1.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -2.7419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -2.3261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.4849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$ XEO01075 Myristicin -OEChem-04222009312D 26 27 0 0 0 0 0 0 0999 V2000 7.2764 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -1.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -0.3353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO01076 Phorate -OEChem-04222009312D 30 29 0 0 0 0 0 0 0999 V2000 5.4641 -0.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.7320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ XEO01077 Ethoprop -OEChem-04222009292D 32 31 0 0 0 0 0 0 0999 V2000 6.3301 -0.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 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 M END $$$$ XEO01078 Fenamiphos -OEChem-04222009562D 41 41 0 1 0 0 0 0 0999 V2000 3.7320 -3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 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 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2320 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 6.0010 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.0369 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 4.2881 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 1.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ XEO01079 Terbufos -OEChem-04222009552D 36 35 0 0 0 0 0 0 0999 V2000 7.1962 -0.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.7320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.4220 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 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END $$$$ XEO01080 Ethaselen -OEChem-04222010172D 34 37 0 0 0 0 0 0 0999 V2000 4.6783 -0.3717 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 0.3717 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 2.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0348 -2.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.4330 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 9.2917 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3455 -1.2377 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 9.2917 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0238 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ XEO01081 Thioxotriazole copper(II) -OEChem-04222010082D 14 14 0 0 0 0 0 0 0999 V2000 2.0000 0.6900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO01082 CP-461 -OEChem-04222010152D 52 54 0 0 0 0 0 0 0999 V2000 10.3277 5.4216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 5.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 3.6471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 10.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 5.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 6.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 7.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 4.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 5.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 6.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 8.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 4.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 6.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 9.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 3.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 2.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 8.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 10.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 2.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 9.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 10.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 4.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 4.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 4.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 5.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 6.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 7.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 8.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 8.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 7.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 3.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 3.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1432 4.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 8.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 10.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 1.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 2.7456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 9.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 11.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 0.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 1.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2472 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3277 5.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 52 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 4 40 1 0 0 0 0 5 26 2 0 0 0 0 5 27 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 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END $$$$ XEO01083 AR-9281 -OEChem-04222010182D 52 55 0 0 0 0 0 0 0999 V2000 5.4050 -0.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 2.4301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 2.4301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -3.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 -2.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -4.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -2.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -1.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -2.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.1603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -4.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -4.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -3.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -3.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -3.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -4.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 0.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3492 0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 1.5378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 3.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 3.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6231 3.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 4.5501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3831 3.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 M END $$$$ XEO01084 1-(1-naphthyl)piperazine -OEChem-04222009262D 32 34 0 0 0 0 0 0 0999 V2000 2.8660 -0.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 5 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 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 29 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ XEO01085 7-Phloroeckol -OEChem-04222010172D 52 56 0 0 0 0 0 0 0999 V2000 9.5376 -0.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5376 -2.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2861 0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -2.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2861 -3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7892 0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0678 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -3.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9833 3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7499 0.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -0.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4037 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4037 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2976 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2976 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7777 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2037 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2037 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1462 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0180 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1347 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9949 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8782 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -2.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8666 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7848 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7394 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0252 -0.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8194 -3.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 0.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6059 -0.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3999 2.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -3.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5166 3.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2832 0.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 28 1 0 0 0 0 9 49 1 0 0 0 0 10 31 1 0 0 0 0 10 50 1 0 0 0 0 11 32 1 0 0 0 0 11 51 1 0 0 0 0 12 35 1 0 0 0 0 12 52 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 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 17 22 2 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 29 32 1 0 0 0 0 29 40 1 0 0 0 0 30 31 2 0 0 0 0 30 41 1 0 0 0 0 31 36 1 0 0 0 0 32 36 2 0 0 0 0 33 35 2 0 0 0 0 33 45 1 0 0 0 0 34 35 1 0 0 0 0 34 46 1 0 0 0 0 36 47 1 0 0 0 0 M END $$$$ XEO01086 G-1 -OEChem-04222010132D 44 48 0 1 0 0 0 0 0999 V2000 2.6638 -1.4989 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -3.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -4.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 0.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5298 1.0011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3958 -0.4989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5836 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 2.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -0.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -0.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -0.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -0.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 2.8464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 1.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 -3.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -5.1802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 -4.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 4.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6738 4.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 5.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 6 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 6 0 0 0 8 14 1 1 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 26 1 0 0 0 0 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 M END $$$$ XEO01087 1,2,4-triazole -OEChem-04222009372D 8 8 0 0 0 0 0 0 0999 V2000 2.8090 -0.4594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO01088 Tcpobop -OEChem-04222009322D 32 34 0 0 0 0 0 0 0999 V2000 5.4641 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0000 0.0000 Cl 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 5.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 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 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 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 6.8671 0.8100 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 4.0611 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1900 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 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 23 2 0 0 0 0 8 16 1 0 0 0 0 8 24 2 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 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 M END $$$$ XEO01089 1,4-naphthoquinone -OEChem-04222009362D 18 19 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01090 1,5-benzothiazepine -OEChem-04222010192D 18 19 0 0 0 0 0 0 0999 V2000 3.4088 1.1235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -1.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01092 RHC-80267 -OEChem-04222009322D 62 63 0 0 0 0 0 0 0999 V2000 3.7320 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -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 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -8.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -8.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 8.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 8.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 6.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 5.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 28 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 61 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 8 62 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 21 22 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 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 M END $$$$ XEO01093 1,6-hexamethylene diisocyanate -OEChem-04222009382D 24 23 0 0 0 0 0 0 0999 V2000 11.5263 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END $$$$ XEO01094 13-cis-retinal -OEChem-04222010142D 49 49 0 0 0 0 0 0 0999 V2000 9.0622 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -1.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 4.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO01095 14-deoxy-11,12-didehydroandrographolide -OEChem-04222010142D 52 54 0 1 0 0 0 0 0999 V2000 2.5369 1.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -4.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -2.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.1246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 1.4100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0290 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -1.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 -3.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -3.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3482 -4.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 2.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -0.4398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 2.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 2.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 1.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 2.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 3.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -1.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 -0.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 4.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -1.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2600 -3.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -4.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9531 -4.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 45 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 6 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 6 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 1 0 0 0 9 28 1 0 0 0 0 10 12 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 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 49 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 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END $$$$ XEO01096 15d-PGJ2 -OEChem-04222010122D 51 51 0 1 0 0 0 0 0999 V2000 10.3299 -2.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -2.8106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8097 -2.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0698 -3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -3.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7038 -0.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7038 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -3.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 2.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 -4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 2.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 1.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1067 -0.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 0.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 3.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 3.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 -1.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2407 0.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -1.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -0.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 4.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 4.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 3.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 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 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 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 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END $$$$ XEO01098 18alpha-glycyrrhetinic acid -OEChem-04222010002D 80 84 0 1 0 0 0 0 0999 V2000 2.5357 -3.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 3.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7088 3.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.4710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.4779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.5195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.5636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7288 0.0498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8228 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2945 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 2.2052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6726 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2188 3.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 0.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -2.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 2.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 0.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 2.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2928 -0.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1380 -0.7494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9045 0.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 3.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 3.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 2.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 3.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 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 5 20 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 1 0 0 0 7 19 1 0 0 0 0 7 35 1 6 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 6 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 6 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 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 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 6 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 1 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 6 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END $$$$ XEO01099 1-aminobenzotriazole -OEChem-04222009262D 16 17 0 0 0 0 0 0 0999 V2000 4.6783 0.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.6084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01100 3-Methylsulfonyl-dde -OEChem-04222010022D 32 33 0 0 0 0 0 0 0999 V2000 4.8660 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 1.0670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.0670 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 6.3660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 0.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5560 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 2.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1760 -0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 19 2 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ XEO01101 PB28 -OEChem-04222010172D 65 68 0 1 0 0 0 0 0999 V2000 9.8106 4.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6708 4.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -3.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -3.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -4.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 1.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 3.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 3.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 0.5731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 1.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 3.0606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9870 4.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2041 5.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3546 5.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 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 28 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 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 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 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 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 60 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END $$$$ XEO01102 1-methyl-3-isobutylxanthine -OEChem-04222009302D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO01103 1-methyl-4-phenylpyridinium -OEChem-04222009572D 25 26 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01104 1-methylxanthine -OEChem-04222010002D 18 19 0 0 0 0 0 0 0999 V2000 3.7320 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.9947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01105 1-phenyl-1,2-propanedione -OEChem-04222009382D 19 19 0 0 0 0 0 0 0999 V2000 2.0000 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01107 NSC 703786 -OEChem-04222010052D 29 31 0 0 0 0 0 0 0999 V2000 5.5443 -0.4387 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5910 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01108 2-(4-nitrophenyl)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazole -OEChem-04222009312D 40 43 0 0 0 0 0 0 0999 V2000 2.0000 4.6374 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -4.6374 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7172 -4.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 0.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 3.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -4.1374 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3511 1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 0.2587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 4.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 4.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1378 2.8501 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 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 26 2 0 0 0 0 6 27 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 32 1 0 0 0 0 18 26 1 0 0 0 0 18 33 1 0 0 0 0 19 27 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M CHG 2 2 -1 7 1 M END $$$$ XEO01110 p,p'-Hydroxy-DDT -OEChem-04222010002D 30 31 0 0 0 0 0 0 0999 V2000 2.0000 1.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.2110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.4790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO01111 2,3,4,4'5-pentachlorobiphenyl -OEChem-04222009572D 22 23 0 0 0 0 0 0 0999 V2000 2.0000 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$ XEO01112 2,3-dibromopropyl-2,4,6-tribromophenyl ether -OEChem-04222010212D 41 42 0 1 0 0 0 0 0999 V2000 3.7320 -4.7784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 4.2464 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.2536 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 3.4803 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 5.7784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2784 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 0.0688 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 3.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3386 4.0727 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 4.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.3861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 3.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 2.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 3.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -4.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 5.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 4.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 1.8822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 29 2 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 M END $$$$ XEO01113 Topaquinone -OEChem-04222010022D 24 24 0 1 0 0 0 0 0999 V2000 2.5369 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 8 6 1 1 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 M END $$$$ XEO01115 2,6-di-tert-butylphenol -OEChem-04222009562D 37 37 0 0 0 0 0 0 0999 V2000 4.5981 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -0.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -0.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 1.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 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 6 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 M END $$$$ XEO01116 25-hydroxycholesterol -OEChem-04222009592D 75 78 0 1 0 0 0 0 0999 V2000 2.5357 -3.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0747 3.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.7745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.7745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.2745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.7745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.4697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.2813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7146 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.6892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.8597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.8964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.2255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.6614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.9501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.6866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.7564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5219 1.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3039 2.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9072 3.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0061 3.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 3.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6209 2.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6814 3.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 66 1 0 0 0 0 2 27 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END $$$$ XEO01117 27-hydroxycholesterol -OEChem-04222010022D 75 78 0 1 0 0 0 0 0999 V2000 2.5357 -3.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 3.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.8776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.3776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.5728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.3844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.4332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7425 2.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.7969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.4526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.9852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.9628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 0.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.7645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.4517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -0.0358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -4.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9567 3.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 2.2777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3564 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 3.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 3.8969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6599 3.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 1 66 1 0 0 0 0 2 28 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 6 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 6 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 6 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END $$$$ XEO01119 2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine -OEChem-04222009262D 29 31 0 0 0 0 0 0 0999 V2000 7.2764 0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1763 0.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1700 -0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO01120 2-bromopalmitate -OEChem-04222010012D 50 49 0 1 0 0 0 0 0999 V2000 14.1244 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 O 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 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 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 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 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 14.1244 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 16.3933 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 2 50 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 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 M END $$$$ XEO01121 2-bromophenol -OEChem-04222009352D 13 13 0 0 0 0 0 0 0999 V2000 2.0000 0.3450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01122 2-butenal -OEChem-04222010062D 11 10 0 0 0 0 0 0 0999 V2000 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO01123 GW9662 -OEChem-04222010082D 28 29 0 0 0 0 0 0 0999 V2000 2.0000 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ XEO01124 2-desamino-2-methylaminopterin -OEChem-04222010032D 53 55 0 1 0 0 0 0 0999 V2000 15.0506 0.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1903 1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0390 -2.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3070 -2.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4544 0.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.0423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 3.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3185 0.0222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3147 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1788 -1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5865 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1865 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8544 0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9904 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 2.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1749 -2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3209 0.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7045 -0.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1004 -1.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7889 -1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3931 -0.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4568 1.1456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 1.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 1.0691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 -0.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 1.8402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1325 2.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 0.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 2.6556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 3.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5887 0.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0366 -3.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 4.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 48 1 0 0 0 0 5 25 2 0 0 0 0 13 6 1 6 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 26 1 0 0 0 0 8 27 2 0 0 0 0 9 28 1 0 0 0 0 9 29 2 0 0 0 0 10 29 1 0 0 0 0 10 31 2 0 0 0 0 11 30 2 0 0 0 0 11 31 1 0 0 0 0 12 30 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 18 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 25 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 46 1 0 0 0 0 31 32 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END $$$$ XEO01125 2-ethynylnaphthalene -OEChem-04222010022D 20 21 0 0 0 0 0 0 0999 V2000 6.0010 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -1.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 2.0423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -0.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 1.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 3 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO01126 2'-hydroxychalcone -OEChem-04222010072D 29 30 0 0 0 0 0 0 0999 V2000 2.5369 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO01127 2'-hydroxyflavanone -OEChem-04222010042D 30 32 0 1 0 0 0 0 0999 V2000 4.6660 -0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0600 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.2146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 7 2 0 0 0 0 3 10 1 0 0 0 0 3 30 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 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01128 Isopropanol -OEChem-04222009302D 12 11 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END $$$$ XEO01129 2-tert-butylhydroquinone -OEChem-04222009542D 26 26 0 0 0 0 0 0 0999 V2000 2.5369 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO01130 DY-9760e -OEChem-04222010162D 66 70 0 0 0 0 0 0 0999 V2000 10.3438 4.7314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.5169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 2.4179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 -3.6862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 -5.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 1.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 3.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 4.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7225 2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 5.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4423 -4.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 0.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 0.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 1.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 0.7732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 1.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 2.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 2.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -1.0533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -0.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8016 3.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -4.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -4.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2610 2.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1365 2.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1839 3.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 5.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 5.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 -3.0697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -5.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 -3.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 2 34 1 0 0 0 0 3 29 1 0 0 0 0 3 35 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 17 2 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 58 1 0 0 0 0 9 32 1 0 0 0 0 9 33 2 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 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 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 31 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 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 29 2 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END $$$$ XEO01131 YC-1 -OEChem-04222009332D 39 42 0 0 0 0 0 0 0999 V2000 5.9405 1.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 3.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.7493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 2.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -2.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -3.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 1.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -4.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 3.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 2.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -4.6521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -1.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -3.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 4.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 38 1 0 0 0 0 M END $$$$ XEO01132 3,3',4,4',5,5'-hexahydroxystilbene -OEChem-04222010202D 32 33 0 0 0 0 0 0 0999 V2000 3.4030 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2500 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 2.5369 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 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 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 3 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 M END $$$$ XEO01133 3,3',4,5'-tetrahydroxystilbene -OEChem-04222010082D 30 31 0 0 0 0 0 0 0999 V2000 2.5369 -2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 M END $$$$ XEO01134 3,4,5,4'-tetrahydroxystilbene -OEChem-04222010212D 32 33 0 1 0 0 0 0 0999 V2000 3.7690 3.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 2.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 3.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 3.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.2385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.7615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 3 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END $$$$ XEO01135 3,4',5-trimethoxystilbene -OEChem-04222010132D 38 39 0 0 0 0 0 0 0999 V2000 2.0000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 O 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 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 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 3.1951 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 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 M END $$$$ XEO01136 3,7-bis(2-hydroxyethyl)icaritin -OEChem-04222010192D 61 63 0 0 0 0 0 0 0999 V2000 8.6658 -0.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1357 -0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 1.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 2.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -2.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -0.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 3.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 1.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5319 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 -3.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1299 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -2.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -3.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1299 -1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -3.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1362 -2.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -1.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 -2.1186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6645 0.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 0.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 0.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8610 -2.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1858 2.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7873 2.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6669 -0.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -2.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -3.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -4.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -4.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 -4.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -4.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2443 -3.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -1.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -1.3820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4760 2.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8745 2.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8009 3.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3760 -3.3778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9960 -3.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6160 -3.3778 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 13 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 16 2 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 31 1 0 0 0 0 7 57 1 0 0 0 0 8 32 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 32 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END $$$$ XEO01137 3,7-dihydroxyflavone -OEChem-04222010132D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01138 3-ketolithocholic acid -OEChem-04222010122D 65 68 0 1 0 0 0 0 0999 V2000 2.0000 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5855 1.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -1.2992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6610 -1.2992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.8060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.8476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5431 -2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 0.9560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7587 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 0.1374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.6757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.9132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -3.6976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -3.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -2.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.3845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.8013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -3.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -3.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.0749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 2.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 2.7324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8350 3.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 27 1 0 0 0 0 2 65 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 6 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 6 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 1 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 6 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 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 1 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 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 24 1 0 0 0 0 19 25 1 6 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END $$$$ XEO01139 3'-methoxy-4'-nitroflavone -OEChem-04222010162D 33 35 0 0 0 0 0 0 0999 V2000 4.6660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8622 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -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 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 1.2500 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 7.2641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7500 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 8.1301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7500 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 2.9061 -0.2847 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 2.0000 0.2292 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 6.0690 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.3700 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 2.9132 -0.9046 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 1.4643 -0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6162 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 1.2500 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 15 1 0 0 0 0 2 22 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 16 17 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 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 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO01140 3-methylpyridine -OEChem-04222009362D 14 14 0 0 0 0 0 0 0999 V2000 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ XEO01141 3-methylquercetin -OEChem-04222010112D 35 37 0 0 0 0 0 0 0999 V2000 6.0682 -0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -3.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 -3.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 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 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 28 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 END $$$$ XEO01142 3-morpholinopropyl isothiocyanate -OEChem-04222010032D 26 26 0 0 0 0 0 0 0999 V2000 2.0000 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO01143 Bay K 8644 -OEChem-04222009272D 40 41 0 1 0 0 0 0 0999 V2000 7.3301 0.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 1.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -1.5560 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1962 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -0.6900 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 12 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 26 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 6 -1 9 1 M END $$$$ XEO01145 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid -OEChem-04222010122D 54 56 0 0 0 0 0 0 0999 V2000 11.5884 -1.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7166 -2.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1243 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.2452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 1.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -1.1844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 -1.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9860 -2.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1241 -1.5188 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 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 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 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 $$$$ XEO01146 SB-202190 -OEChem-04222009322D 39 42 0 0 0 0 0 0 0999 V2000 2.0000 4.5424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -4.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1145 3.7334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 3.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 2.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 0.1637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 3.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 3.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 1.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 2.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 4.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -3.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -3.0424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 4.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1378 2.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -4.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 39 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 24 2 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 17 25 2 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$ XEO01147 SB-431542 -OEChem-04222010102D 45 49 0 0 0 0 0 0 0999 V2000 9.2484 -1.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 -3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -1.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 -0.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -3.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 4.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -1.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -2.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 -2.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -3.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8320 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -3.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -4.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 -4.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -1.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -3.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -4.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 1.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2929 -2.8602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2929 -2.0307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 -2.7245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 2.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -4.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 -4.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -5.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 4.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 4.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 29 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 17 1 0 0 0 0 6 27 2 0 0 0 0 7 29 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END $$$$ XEO01148 TIMBD -OEChem-04222010052D 33 34 0 0 0 0 0 0 0999 V2000 2.5369 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END $$$$ XEO01149 4-aminobenzhydrazide -OEChem-04222009552D 20 20 0 0 0 0 0 0 0999 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END $$$$ XEO01150 4'-bromoflavone -OEChem-04222009262D 27 29 0 0 0 0 0 0 0999 V2000 8.9962 -2.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01151 4-chloromercuribenzenesulfonate -OEChem-04222009382D 17 17 0 0 0 0 0 0 0999 V2000 3.0000 -2.4050 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ XEO01152 4-chlorophenylbiguanide -OEChem-04222009552D 24 24 0 0 0 0 0 0 0999 V2000 2.8660 -3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01154 4-oxoretinoic acid -OEChem-04222010142D 49 49 0 0 0 0 0 0 0999 V2000 5.5981 -5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 23 1 0 0 0 0 2 49 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 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 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 M END $$$$ XEO01155 4-oxoretinol -OEChem-04222010122D 50 50 0 0 0 0 0 0 0999 V2000 5.5981 -5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 4.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 3.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 22 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END $$$$ XEO01156 CP-778875 -OEChem-04222010172D 53 55 0 0 0 0 0 0 0999 V2000 5.1350 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 -1.5000 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 3.4030 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5000 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 6.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.5000 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 11.1972 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0000 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 12.0632 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 3.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 4.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6832 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4432 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 5 30 1 0 0 0 0 5 53 1 0 0 0 0 6 30 2 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 30 1 0 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 29 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END $$$$ XEO01157 5-(N,N-hexamethylene)amiloride -OEChem-04222009262D 39 40 0 0 0 0 0 0 0999 V2000 6.0010 1.2147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 4.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 5.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 4.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 4.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 5.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 4.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 3.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 3.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 4.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 2.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 2.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 20 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 2 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 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 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END $$$$ XEO01158 5,8,11,14-eicosatetraynoic Acid -OEChem-04222009262D 46 45 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 18.1254 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 14.6613 -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 13.7953 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1674 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5474 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 13.3967 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 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 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 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 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 13 3 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 15 1 0 0 0 0 14 16 3 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 3 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 3 0 0 0 0 M END $$$$ XEO01159 5-fluorotryptamine -OEChem-04222010032D 24 25 0 0 0 0 0 0 0999 V2000 2.0000 0.0103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01160 5-Hydroxyeicosatetraenoic acid -OEChem-04222010102D 55 54 0 1 0 0 0 0 0999 V2000 6.8671 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 3.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 3.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 2.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.5851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -2.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 3.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 3.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 48 1 0 0 0 0 2 17 1 0 0 0 0 2 55 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END $$$$ XEO01161 5-hydroxyflavone -OEChem-04222009592D 28 30 0 0 0 0 0 0 0999 V2000 4.6660 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01162 ES-936 -OEChem-04222010102D 42 44 0 0 0 0 0 0 0999 V2000 7.6995 -0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9206 3.7158 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2743 4.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -3.0587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 3.5096 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4103 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -4.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 0.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 -0.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -4.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -4.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 -3.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4027 0.4028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 1.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 1.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 2.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO01163 5-methoxyindole -OEChem-04222009392D 20 21 0 0 0 0 0 0 0999 V2000 2.8660 1.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO01164 5-nitroindazole -OEChem-04222009552D 17 18 0 0 0 0 0 0 0999 V2000 2.0000 0.1970 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 1.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ XEO01165 CITCO -OEChem-04222010162D 39 42 0 0 0 0 0 0 0999 V2000 2.0000 -3.5678 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 4.0180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 4.4338 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -4.3725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -0.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -3.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -4.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -1.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -2.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 3.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -2.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 -1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6887 -3.5678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -4.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -2.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -4.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 0.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8554 0.9207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 2.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 1.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1054 2.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 35 1 0 0 0 0 21 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 27 2 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 M END $$$$ XEO01166 6',7'-dihydroxybergamottin -OEChem-04222010152D 51 53 0 1 0 0 0 0 0999 V2000 9.8602 3.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 3.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -4.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.9573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1282 1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 4.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4942 2.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -4.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -2.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -3.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 3.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3402 1.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 2.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 1.3497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0312 4.6334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1842 4.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 4.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9573 2.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8042 2.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0312 2.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 4.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 0.2673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -0.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -5.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -2.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 8 1 0 0 0 0 2 40 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 25 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ XEO01167 6,7-dihydroxyflavone -OEChem-04222010132D 29 31 0 0 0 0 0 0 0999 V2000 5.5301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -1.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01168 6-bromoindirubin-3'-oxime -OEChem-04222010062D 32 35 0 0 0 0 0 0 0999 V2000 2.0000 -2.8085 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -1.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8012 0.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 0.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 -0.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 2.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1391 1.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 3.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 -2.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M END $$$$ XEO01169 6-methyl-2-(phenylethynyl)pyridine -OEChem-04222010092D 26 27 0 0 0 0 0 0 0999 V2000 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 3 0 0 0 0 M END $$$$ XEO01171 7,8-diacetoxy-4-methylcoumarin -OEChem-04222010052D 32 33 0 0 0 0 0 0 0999 V2000 7.2241 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 2.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO01172 7,8-diacetoxy-4-methylthiocoumarin -OEChem-04222010212D 33 34 0 0 0 0 0 0 0999 V2000 7.2125 2.5123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2241 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3889 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6060 3.3385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 3.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01173 7-aminocephalosporanic acid -OEChem-04222010052D 30 31 0 1 0 0 0 0 0999 V2000 6.3301 -1.6544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 -1.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 -1.1585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2044 -0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -1.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.0467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5093 -1.7078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -2.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 10 8 1 1 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END $$$$ XEO01174 7-hydroxycoumarin -OEChem-04222010112D 18 19 0 0 0 0 0 0 0999 V2000 6.0290 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01175 7-hydroxyflavanone -OEChem-04222009262D 30 32 0 1 0 0 0 0 0999 V2000 6.0682 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 14 1 0 0 0 0 3 30 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 20 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 16 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 15 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01176 7-hydroxyflavone -OEChem-04222010122D 28 30 0 0 0 0 0 0 0999 V2000 6.0682 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01177 7-methyltryptamine -OEChem-04222009562D 27 28 0 0 0 0 0 0 0999 V2000 4.6783 -1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.2253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.6882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 2.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO01178 8-phenyltheophylline -OEChem-04222009262D 31 33 0 0 0 0 0 0 0999 V2000 3.7320 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -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 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 7.3179 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO01179 8-prenylnaringenin -OEChem-04222010072D 45 47 0 1 0 0 0 0 0999 V2000 6.0290 -0.1897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -1.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.3242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9350 1.3658 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 5.1350 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -1.6825 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 9.5273 -1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4726 0.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 1.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.9495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 0.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -1.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -2.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -1.3812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 1 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END $$$$ XEO01180 9,10-anthraquinone -OEChem-04222009352D 24 26 0 0 0 0 0 0 0999 V2000 4.6660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO01181 9-cis-retinal -OEChem-04222010142D 49 49 0 0 0 0 0 0 0999 V2000 10.7942 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5762 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8162 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO01182 Prostaglandin J2 -OEChem-04222010112D 54 54 0 1 0 0 0 0 0999 V2000 10.3299 -2.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 0.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -2.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5698 -2.2228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8097 -2.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0698 -3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 -2.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0698 -3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.2772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3018 0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -3.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 3.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -3.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.9542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7054 -4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 -4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 -0.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 0.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -1.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 2.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 1.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.7772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 1.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 2.3848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 3.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 3.1695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -3.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -1.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -1.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 3.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 4.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -0.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 12 2 1 1 0 0 0 2 46 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 6 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END $$$$ XEO01183 A-769662 -OEChem-04222010202D 38 41 0 0 0 0 0 0 0999 V2000 6.4103 -3.2487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2993 1.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3423 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 1.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6315 2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 3.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2743 4.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -2.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1136 -0.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -0.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 0.5959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 1.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 2.7793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5488 3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 4.3192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 4.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 1.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 35 1 0 0 0 0 3 20 2 0 0 0 0 4 21 1 0 0 0 0 4 38 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 26 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 19 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END $$$$ XEO01184 Acacetin -OEChem-04222010102D 33 35 0 0 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -2.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -1.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 -1.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 30 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 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01185 Acenaphthenequinone -OEChem-04222009352D 20 22 0 0 0 0 0 0 0999 V2000 4.8714 1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 1.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.4962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.6862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ XEO01186 Acrolein -OEChem-04222009362D 8 7 0 0 0 0 0 0 0999 V2000 2.0000 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ XEO01187 Acrylamide -OEChem-04222009352D 10 9 0 0 0 0 0 0 0999 V2000 3.4030 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ XEO01188 Acylfulvene -OEChem-04222010042D 32 34 0 1 0 0 0 0 0999 V2000 5.5981 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 -3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -2.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 0.5018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 1.8958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 2.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 2.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 2.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 27 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 13 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 14 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 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 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ XEO01189 Adenosine diphosphate -OEChem-04222009342D 42 44 0 1 0 0 0 0 0999 V2000 8.4752 2.2720 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.4500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.0820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 1.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 1.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.2002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 1.5075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.2298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 2.4053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 7 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 3 20 1 0 0 0 0 3 21 1 0 0 0 0 18 4 1 6 0 0 0 4 34 1 0 0 0 0 19 5 1 6 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 20 13 1 1 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 1 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 27 37 1 0 0 0 0 M END $$$$ XEO01190 Aica ribonucleotide -OEChem-04222009592D 37 38 0 1 0 0 0 0 0999 V2000 6.8909 -3.5032 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -2.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 -4.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -4.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 2.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.5492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 2.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 0.8280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 3.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.0386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7208 -1.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -0.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7208 -1.9897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3086 -2.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 2.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 -0.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -1.8927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -3.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -3.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 1.2428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.2215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -4.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2663 -3.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 4.3122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 3.8754 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 1 0 0 0 3 29 1 0 0 0 0 15 4 1 1 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 22 2 0 0 0 0 16 10 1 6 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 22 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 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 6 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$ XEO01191 Aloe-emodin -OEChem-04222009372D 30 32 0 0 0 0 0 0 0999 V2000 6.4144 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO01192 Alpha-naphthoflavone -OEChem-04222009382D 33 36 0 0 0 0 0 0 0999 V2000 5.5022 0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 2.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 0.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 2.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5844 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 2.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 2.0755 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 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 11 2 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 13 2 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01193 Aluminum maltolate -OEChem-04222010012D 43 42 0 0 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 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 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 22 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 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 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M CHG 4 1 3 5 -1 6 -1 7 -1 M END $$$$ XEO01194 AM-251 -OEChem-04222009262D 51 54 0 0 0 0 0 0 0999 V2000 10.8656 -1.0357 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 -1.3874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -4.3874 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 2.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 2.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.8559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 0.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 4.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 0.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2204 -1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1184 -1.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7067 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1714 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1184 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9146 -0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -3.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 4.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 4.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 4.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 4.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 3.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 4.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 2.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 1.9644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 1.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8418 1.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 2.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8386 2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6267 1.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 -1.5017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -1.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1674 0.6663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3004 -2.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 -3.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -3.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ XEO01195 Amentoflavone -OEChem-04222010112D 58 63 0 0 0 0 0 0 0999 V2000 6.0290 2.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.0357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 5.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5033 -1.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7452 -5.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 0.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 3.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 -2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -3.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 -4.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 2.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 3.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3105 -3.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 3.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 -3.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -0.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0438 -2.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 -5.3457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 0.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 18 1 0 0 0 0 4 52 1 0 0 0 0 5 19 1 0 0 0 0 5 53 1 0 0 0 0 6 23 2 0 0 0 0 7 32 1 0 0 0 0 7 56 1 0 0 0 0 8 31 2 0 0 0 0 9 36 1 0 0 0 0 9 57 1 0 0 0 0 10 40 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 30 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 33 47 1 0 0 0 0 34 38 1 0 0 0 0 34 48 1 0 0 0 0 35 39 2 0 0 0 0 35 49 1 0 0 0 0 36 37 2 0 0 0 0 37 51 1 0 0 0 0 38 40 2 0 0 0 0 38 54 1 0 0 0 0 39 40 1 0 0 0 0 39 55 1 0 0 0 0 M END $$$$ XEO01196 Amiridine -OEChem-04222010072D 30 32 0 0 0 0 0 0 0999 V2000 4.6660 -1.6377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 0.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.8668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -1.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -2.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 -1.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -0.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -2.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -2.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01197 Amurensin G -OEChem-04222010132D 68 71 0 1 0 0 0 0 0999 V2000 5.1350 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 -2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 3.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6370 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6447 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0212 -3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0079 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 4.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2484 -0.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8445 -0.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -2.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4819 -2.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7154 -3.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 -3.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5472 -1.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3137 -0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4685 -0.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3892 -3.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 4.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 4.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 17 2 1 1 0 0 0 2 20 1 0 0 0 0 13 3 1 1 0 0 0 3 50 1 0 0 0 0 14 4 1 6 0 0 0 4 51 1 0 0 0 0 15 5 1 6 0 0 0 5 52 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 27 1 0 0 0 0 9 62 1 0 0 0 0 10 30 2 0 0 0 0 11 32 1 0 0 0 0 11 65 1 0 0 0 0 12 38 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 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 16 18 1 1 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 33 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 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 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 M END $$$$ XEO01198 Anandamide -OEChem-04222010122D 62 61 0 0 0 0 0 0 0999 V2000 6.0010 -3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 -0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 -0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -2.7849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 25 1 0 0 0 0 2 62 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 3 51 1 0 0 0 0 4 5 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 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 2 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 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 14 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 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 25 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 M END $$$$ XEO01199 Anisomycin -OEChem-04222010042D 38 39 0 1 0 0 0 0 0999 V2000 3.0934 2.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 0.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8366 1.8391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8147 2.0470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3147 1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 3.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 0.2254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 2.4379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 2.5288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 0.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -0.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 3.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 4.6162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 4.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 3.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.4655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 0 0 0 1 14 1 0 0 0 0 8 2 1 1 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 6 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END $$$$ XEO01200 NSC-305787 -OEChem-04222010072D 60 65 0 1 0 0 0 0 0999 V2000 8.9663 0.8924 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2082 3.9647 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -3.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -2.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5447 -3.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -3.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 0.8955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1062 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 2.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2121 2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7588 -3.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -2.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -4.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3784 -1.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 -1.5047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 -1.9266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -3.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 -3.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2353 -4.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 -4.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -3.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 -4.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 2.7408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.6871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 2.7519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 16 2 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 5 52 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 25 30 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 M END $$$$ XEO01201 Antimony potassium tartrate -OEChem-04222010212D 30 26 0 1 0 0 0 0 0999 V2000 5.1350 1.8450 0.0000 Sb 0 1 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6550 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 7.7331 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 2.3450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 0.8450 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8671 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5991 1.8450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 1.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 6 18 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 M CHG 6 1 3 2 1 7 -1 8 -1 9 -1 10 -1 M END $$$$ XEO01202 Antimycin A -OEChem-04222009392D 79 80 0 1 0 0 0 0 0999 V2000 5.2552 -1.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8225 -2.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8225 0.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 1.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4545 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -3.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8965 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0927 -0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0305 -0.6701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3606 -0.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 -0.1701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1949 -1.1701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2552 0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 -1.9362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0815 1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 0.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6885 0.2696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0305 -0.6701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8377 -2.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6885 -1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0305 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 2.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8965 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -3.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 -1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4946 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4946 -1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2267 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 0.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -0.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 0.1719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -0.4387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 -2.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 1.4987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 0.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4764 0.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 -0.1623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -2.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 -3.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 -2.9362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 3.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6131 0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 1.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4479 1.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 2.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3405 -1.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -1.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -1.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 -3.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 3.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 4.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 3.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -3.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -4.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -4.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -3.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2256 -1.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 -2.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0316 -1.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1655 1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3606 0.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2267 -1.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 26 2 0 0 0 0 7 30 2 0 0 0 0 8 34 1 0 0 0 0 8 77 1 0 0 0 0 9 39 2 0 0 0 0 20 10 1 6 0 0 0 10 30 1 0 0 0 0 10 61 1 0 0 0 0 11 36 1 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 1 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 1 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 22 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 24 1 6 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 79 1 0 0 0 0 M END $$$$ XEO01203 Apigenin -OEChem-04222010102D 30 32 0 0 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -2.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01204 MPC1304 -OEChem-04222009262D 48 49 0 1 0 0 0 0 0999 V2000 4.5981 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7942 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -1.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 16 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 29 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$ XEO01205 Archazolid B -OEChem-04222010192D 111112 0 1 0 0 0 0 0999 V2000 11.3769 1.1676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -1.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2782 3.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4592 1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 1.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8605 2.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.6688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -4.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.6688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 0.3312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6959 3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1026 4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2836 2.9472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5148 5.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0971 4.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7078 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.8312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8659 2.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4483 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -2.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -4.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -3.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6643 -0.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 4.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2652 3.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 4.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6481 2.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0164 5.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1504 5.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 5.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 4.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7137 4.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0323 5.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -5.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8367 -0.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 -1.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -0.7510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 0.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 1.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1126 2.9136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9467 1.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8127 1.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9498 1.9026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 12 2 1 6 0 0 0 2 33 1 0 0 0 0 13 3 1 6 0 0 0 3 80 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 20 5 1 6 0 0 0 5 44 1 0 0 0 0 35 6 1 6 0 0 0 6104 1 0 0 0 0 7 40 2 0 0 0 0 8 44 2 0 0 0 0 9 21 1 0 0 0 0 9 23 2 0 0 0 0 10 44 1 0 0 0 0 10 51 1 0 0 0 0 10108 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 1 0 0 0 11 52 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 0 0 0 0 13 22 1 0 0 0 0 13 54 1 0 0 0 0 14 24 2 0 0 0 0 14 26 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 27 1 1 0 0 0 16 58 1 0 0 0 0 17 21 1 0 0 0 0 17 59 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 62 1 0 0 0 0 20 23 1 0 0 0 0 20 63 1 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 22 64 1 0 0 0 0 24 28 1 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 81 1 0 0 0 0 32 36 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 34 41 1 6 0 0 0 34 86 1 0 0 0 0 35 42 1 0 0 0 0 35 87 1 0 0 0 0 36 39 2 0 0 0 0 36 45 1 0 0 0 0 37 38 2 0 0 0 0 37 88 1 0 0 0 0 38 39 1 0 0 0 0 38 48 1 0 0 0 0 39 89 1 0 0 0 0 40 47 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 42 43 2 0 0 0 0 42 93 1 0 0 0 0 43 46 1 0 0 0 0 43 50 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 49 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 47 49 2 0 0 0 0 47 99 1 0 0 0 0 48100 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 49103 1 0 0 0 0 50105 1 0 0 0 0 50106 1 0 0 0 0 50107 1 0 0 0 0 51109 1 0 0 0 0 51110 1 0 0 0 0 51111 1 0 0 0 0 M END $$$$ XEO01207 Arzanol -OEChem-04222010202D 55 56 0 0 0 0 0 0 0999 V2000 6.2669 2.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 2.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 1.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 3.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 4.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 4.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 4.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.3239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 5.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3556 4.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -3.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 4.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 4.6702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 3.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 4.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 4.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 5.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 2.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -4.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -4.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 20 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 28 1 0 0 0 0 25 29 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 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END $$$$ XEO01208 HI-6 -OEChem-04222010012D 39 38 0 0 0 0 0 0 0999 V2000 0.0000 5.2150 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 6.8486 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 7.3671 6.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 8.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 8.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2331 5.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8312 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 8.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 7.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 9.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 9.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 10.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 8.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 7.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 6.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7565 5.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 5.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5021 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 10.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 10.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 7.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3681 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 8.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 22 2 3 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M CHG 4 1 -1 2 -1 6 1 7 1 M END $$$$ XEO01209 Aspartame -OEChem-04222010032D 39 39 0 1 0 0 0 0 0999 V2000 5.4641 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.7731 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 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 19 2 0 0 0 0 8 6 1 6 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 10 7 1 1 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 13 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 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END $$$$ XEO01210 Astressin -OEChem-04222010192D 521524 0 1 0 0 0 0 0999 V2000 24.7946 -26.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4113 -23.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8141 -23.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4309 -19.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3918 -26.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8336 -20.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 22.2262 0.0000 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1 0 0 0 0 159369 1 0 0 0 0 159370 1 0 0 0 0 159371 1 0 0 0 0 160161 1 0 0 0 0 160171 1 0 0 0 0 160372 1 0 0 0 0 162374 1 0 0 0 0 162375 1 0 0 0 0 164181 1 0 0 0 0 164376 1 0 0 0 0 164377 1 0 0 0 0 165175 1 0 0 0 0 165378 1 0 0 0 0 165379 1 0 0 0 0 166380 1 0 0 0 0 166381 1 0 0 0 0 167170 1 0 0 0 0 167177 1 0 0 0 0 167382 1 0 0 0 0 169174 1 0 0 0 0 169182 1 0 0 0 0 169383 1 0 0 0 0 171183 1 0 0 0 0 171384 1 0 0 0 0 171385 1 0 0 0 0 172386 1 0 0 0 0 172387 1 0 0 0 0 173176 1 0 0 0 0 173180 1 1 0 0 0 173388 1 0 0 0 0 174178 1 0 0 0 0 174390 1 0 0 0 0 174391 1 0 0 0 0 175191 1 0 0 0 0 175392 1 0 0 0 0 175393 1 0 0 0 0 176179 1 0 0 0 0 176394 1 0 0 0 0 176395 1 0 0 0 0 177193 1 0 0 0 0 177398 1 0 0 0 0 177399 1 0 0 0 0 178186 1 0 0 0 0 178401 1 0 0 0 0 178402 1 0 0 0 0 179184 1 0 0 0 0 179403 1 0 0 0 0 179404 1 0 0 0 0 183197 2 0 0 0 0 184189 1 0 0 0 0 184407 1 0 0 0 0 184408 1 0 0 0 0 185187 1 0 0 0 0 186203 1 0 0 0 0 186411 1 0 0 0 0 186412 1 0 0 0 0 187195 1 0 0 0 0 187414 1 0 0 0 0 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0 221456 1 0 0 0 0 221457 1 0 0 0 0 222230 1 0 0 0 0 222240 1 0 0 0 0 222458 1 0 0 0 0 223460 1 0 0 0 0 223461 1 0 0 0 0 223462 1 0 0 0 0 224463 1 0 0 0 0 224464 1 0 0 0 0 224465 1 0 0 0 0 226238 1 0 0 0 0 226466 1 0 0 0 0 226467 1 0 0 0 0 227232 1 0 0 0 0 227234 1 0 0 0 0 227468 1 0 0 0 0 228239 1 0 0 0 0 228469 1 0 0 0 0 228470 1 0 0 0 0 231241 1 0 0 0 0 231244 1 0 0 0 0 231479 1 0 0 0 0 233480 1 0 0 0 0 233481 1 0 0 0 0 233482 1 0 0 0 0 234243 1 0 0 0 0 234484 1 0 0 0 0 234485 1 0 0 0 0 235249 1 0 0 0 0 235487 1 0 0 0 0 235488 1 0 0 0 0 236245 1 0 0 0 0 236489 1 0 0 0 0 237246 2 0 0 0 0 237490 1 0 0 0 0 238250 1 0 0 0 0 238492 1 0 0 0 0 238493 1 0 0 0 0 239494 1 0 0 0 0 239495 1 0 0 0 0 240498 1 0 0 0 0 240499 1 0 0 0 0 240500 1 0 0 0 0 242501 1 0 0 0 0 243251 1 0 0 0 0 243503 1 0 0 0 0 243504 1 0 0 0 0 244505 1 0 0 0 0 244506 1 0 0 0 0 244507 1 0 0 0 0 245248 2 0 0 0 0 245508 1 0 0 0 0 246248 1 0 0 0 0 246509 1 0 0 0 0 247511 1 0 0 0 0 248512 1 0 0 0 0 M END $$$$ XEO01211 Azamulin -OEChem-04222010182D 71 74 0 1 0 0 0 0 0999 V2000 5.1549 1.8884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -0.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 -3.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -3.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 0.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 2.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 3.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 4.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 4.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -3.8636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6449 -3.3636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6449 -2.3636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4817 -3.7592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5110 -1.8636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3770 -3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -4.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2207 -1.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3770 -2.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -2.9932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9643 -2.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9079 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -4.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 -4.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9557 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6714 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 3.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -2.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -4.3093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -3.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 -3.2559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -5.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -4.9015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 -1.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 -2.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -1.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -5.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -5.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -1.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -0.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -1.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -1.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -2.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 -4.9343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 -5.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -4.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 -0.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -0.2436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 -0.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 -1.6883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 -0.8981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -2.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5704 -1.8131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 -1.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2053 -3.8615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 0.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -0.5446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 1.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 0.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 4.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 4.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 17 2 1 6 0 0 0 2 30 1 0 0 0 0 19 3 1 1 0 0 0 3 63 1 0 0 0 0 4 21 2 0 0 0 0 5 30 2 0 0 0 0 6 32 1 0 0 0 0 6 33 2 0 0 0 0 7 8 1 0 0 0 0 7 32 2 0 0 0 0 8 33 1 0 0 0 0 8 69 1 0 0 0 0 9 33 1 0 0 0 0 9 70 1 0 0 0 0 9 71 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 1 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 6 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 1 0 0 0 13 19 1 0 0 0 0 13 25 1 6 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 6 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 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 20 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 6 0 0 0 21 22 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 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 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 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 M END $$$$ XEO01212 Baicalein -OEChem-04222010112D 30 32 0 0 0 0 0 0 0999 V2000 6.0290 -0.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -1.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -2.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 0.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -3.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0630 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO01213 Baohuoside I -OEChem-04222010142D 67 70 0 1 0 0 0 0 0999 V2000 4.2690 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 0.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 3.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -3.3556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.3556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.3556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 2.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 3.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7722 4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7837 5.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0942 2.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5006 2.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 2.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 0.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 4.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4037 5.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 5.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1638 5.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 3.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1657 3.3395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9485 4.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 6 0 0 0 3 46 1 0 0 0 0 12 4 1 1 0 0 0 4 47 1 0 0 0 0 13 5 1 6 0 0 0 5 48 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 8 57 1 0 0 0 0 9 26 1 0 0 0 0 9 58 1 0 0 0 0 10 33 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 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 6 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END $$$$ XEO01214 Bay 11-7085 -OEChem-04222010132D 32 32 0 0 0 0 0 0 0999 V2000 3.0000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 4 17 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ XEO01215 Benzenearsonic acid -OEChem-04222009352D 17 17 0 0 0 0 0 0 0999 V2000 3.0000 0.8450 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END $$$$ XEO01216 Benzolamide -OEChem-04222009542D 27 28 0 0 0 0 0 0 0999 V2000 3.0000 0.1368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4432 1.8687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 1.2301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 2.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3387 0.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 2.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 2.8392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 1.7642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 2.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6899 1.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$ XEO01217 Benzyl isothiocyanate -OEChem-04222009272D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ XEO01218 Benzyl selenocyanate -OEChem-04222010012D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 10 3 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ XEO01219 MG-132 -OEChem-04222010072D 75 75 0 1 0 0 0 0 0999 V2000 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 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 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.0000 0.0000 C 0 0 1 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 9.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4174 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 6.3301 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 9 6 1 1 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 15 7 1 1 0 0 0 7 16 1 0 0 0 0 7 48 1 0 0 0 0 12 8 1 1 0 0 0 8 27 1 0 0 0 0 8 61 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 15 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 34 2 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 M END $$$$ XEO01220 Beta-naphthoflavone -OEChem-04222009272D 33 36 0 0 0 0 0 0 0999 V2000 5.5022 -1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 2.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -2.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.6409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 2.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 0.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5715 0.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5844 2.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 0.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -2.3638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 7 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 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01221 Betulin -OEChem-04222010002D 82 86 0 1 0 0 0 0 0999 V2000 2.5357 -2.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 0.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.1372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.6372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8228 0.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7288 0.3836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8228 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0329 1.9113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4911 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0619 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4120 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 2.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.2122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 1.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 1.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.7592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 1.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 2.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8604 0.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0252 1.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.1595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 2.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 2.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.2093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2038 -0.5877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 -0.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2534 3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 4.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 3.7914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 2.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1944 1.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25 1 1 1 0 0 0 1 76 1 0 0 0 0 2 27 1 0 0 0 0 2 77 1 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 21 1 1 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 6 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 6 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 1 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 1 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 6 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 1 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 6 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 6 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 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 31 1 0 0 0 0 28 32 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END $$$$ XEO01222 Biochanin A -OEChem-04222010102D 33 35 0 0 0 0 0 0 0999 V2000 5.5301 -1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 2.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 1.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.6921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 1.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4163 1.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0363 2.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 9 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01223 Biotin -OEChem-04222010042D 32 33 0 1 0 0 0 0 0999 V2000 5.4765 -1.7328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5452 -1.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 3.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -0.9238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -2.5418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 -1.2328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0063 -2.2328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0601 -0.9281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0601 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5452 -1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 -0.3828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0052 -3.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 -0.8319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -2.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 -3.1044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 0.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 -0.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 -3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 0.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 1.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 1.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 0.7658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 6 0 0 0 8 10 1 0 0 0 0 8 18 1 6 0 0 0 9 11 1 1 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 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 15 31 1 0 0 0 0 M END $$$$ XEO01225 Bisindolylmaleimide -OEChem-04222009272D 55 59 0 0 0 0 0 0 0999 V2000 7.6224 0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 3.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -1.2804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8161 2.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 -3.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 1.5940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 -2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1520 -3.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 2.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 3.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4411 -4.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7983 -2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 4.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 4.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 -2.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 -0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4551 -2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 -1.8175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5382 -3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 -4.0073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 -2.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 1.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 0.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -1.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 0.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 1.2287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 3.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8518 -4.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6337 -5.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0305 -4.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2598 -3.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 -2.3881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 -2.4355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 5.1508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 4.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 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 18 2 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 21 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 23 2 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 18 25 1 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 22 27 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END $$$$ XEO01226 Bisphenol A -OEChem-04222009352D 33 34 0 0 0 0 0 0 0999 V2000 3.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ XEO01227 Bromovanin -OEChem-04222010042D 19 19 0 0 0 0 0 0 0999 V2000 2.5369 0.8450 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -0.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01228 Brucine -OEChem-04222010052D 55 61 0 1 0 0 0 0 0999 V2000 8.5342 -2.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 -2.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 2.0813 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1331 -0.6711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9335 -0.2090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7339 1.1773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7339 -0.6711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5342 -0.2090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5342 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 2.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7339 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3945 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 -1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2560 -2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 -0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -1.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 1.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4700 -1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 0.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 0.6076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7463 1.2978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 1.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 2.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 -2.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9738 1.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5243 1.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 -2.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -2.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3278 -1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8451 -2.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 -1.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 6 0 0 0 8 10 1 0 0 0 0 8 30 1 1 0 0 0 9 12 1 0 0 0 0 9 31 1 6 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 6 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 6 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 19 1 0 0 0 0 14 22 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 6 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 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 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END $$$$ XEO01229 Buthionine sulfoximine -OEChem-04222009552D 32 31 0 1 0 0 0 0 0999 V2000 5.4641 -0.4050 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9641 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2741 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 14 2 0 0 0 0 5 26 1 0 0 0 0 6 11 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 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 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 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 M END $$$$ XEO01230 Butyric acid -OEChem-04222009242D 14 13 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END $$$$ XEO01231 Cacodylic acid -OEChem-04222009272D 12 11 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 As 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO01232 Caffeic acid -OEChem-04222010082D 21 21 0 0 0 0 0 0 0999 V2000 2.5369 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01233 Phenethyl caffeate -OEChem-04222010122D 37 38 0 0 0 0 0 0 0999 V2000 6.0010 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END $$$$ XEO01234 Cannabidiol dimethyl ether -OEChem-04222010102D 59 60 0 1 0 0 0 0 0999 V2000 2.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 0.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 1 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 4.5981 4.5000 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 4.5981 1.5000 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 6.4489 3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 2.4076 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 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 3.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 4.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 4.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 5.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 3.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 4.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 4.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 1.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 2.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -0.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -0.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 0.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -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 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 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 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 1 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 7 32 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 18 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 39 1 0 0 0 0 17 40 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 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 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 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 M END $$$$ XEO01235 Carbamylhydrazine -OEChem-04222009322D 10 9 0 0 0 0 0 0 0999 V2000 3.4030 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ XEO01236 Carbenoxolone -OEChem-04222010072D 91 95 0 1 0 0 0 0 0999 V2000 6.8663 -2.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6613 0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5493 3.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0394 3.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -1.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -3.9736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 -1.4346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6173 -1.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5273 -0.9346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2594 -0.9346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6093 -2.4831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4094 -2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5114 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 -3.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2594 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1533 0.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0594 0.0862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1533 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6905 -0.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0594 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5273 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0361 -2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -2.4903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6250 -0.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -1.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6015 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1282 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0032 0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0594 2.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0032 1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1772 -3.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1772 -3.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9292 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5494 3.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 -2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -2.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2634 -0.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6126 -3.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6274 -3.0565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0186 -2.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1141 -3.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9123 -3.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8828 1.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7487 -1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5469 -1.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0987 -0.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 -0.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2684 -1.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6702 -0.8493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5612 -2.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4347 -2.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5111 -1.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7330 -3.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 -0.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6298 0.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -0.4367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -1.5067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0189 -2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8136 -2.4569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1841 -1.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3934 1.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9057 2.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5200 1.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2122 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6140 0.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6140 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2122 2.2901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -3.5928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 -4.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7153 -4.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6415 -4.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4893 -4.4326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7129 -3.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6234 -0.9464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4686 -0.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2351 0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0827 3.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2332 3.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0161 2.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8530 3.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 -3.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 -3.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -2.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -2.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24 1 1 1 0 0 0 1 38 1 0 0 0 0 2 22 2 0 0 0 0 3 37 1 0 0 0 0 3 86 1 0 0 0 0 4 37 2 0 0 0 0 5 38 2 0 0 0 0 6 41 1 0 0 0 0 6 91 1 0 0 0 0 7 41 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 1 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 1 0 0 0 10 22 1 0 0 0 0 10 42 1 6 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 6 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 6 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 24 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 48 1 1 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 35 1 1 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 28 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 6 0 0 0 31 37 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 40 41 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 M END $$$$ XEO01237 Carvacrol -OEChem-04222009372D 25 25 0 0 0 0 0 0 0999 V2000 2.5369 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO01238 Casticin -OEChem-04222010132D 45 47 0 0 0 0 0 0 0999 V2000 6.3981 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 2.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 2.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.9492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.7190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -1.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 -1.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 -0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2842 -0.7335 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 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 31 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 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END $$$$ XEO01239 Catechin -OEChem-04222009372D 35 37 0 1 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 2.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 2.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 33 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 1 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 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 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 M END $$$$ XEO01240 Catechol -OEChem-04222009242D 14 14 0 0 0 0 0 0 0999 V2000 4.2690 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01241 CD-437 -OEChem-04222010032D 56 61 0 0 0 0 0 0 0999 V2000 9.8462 -1.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 4.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 -3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 -3.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -4.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 -4.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 -4.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 3.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 3.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 3.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5428 -4.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 -3.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 -4.9851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5610 -3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 -2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 -2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 -3.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -2.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -3.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7442 -4.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -4.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -5.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -5.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 -4.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -5.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7112 -1.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5171 0.3136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 1.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3832 -1.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 1.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.6164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 0.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 3.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 1.6942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 4.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 4.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 49 1 0 0 0 0 2 30 1 0 0 0 0 2 56 1 0 0 0 0 3 30 2 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 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 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 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 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 46 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 47 1 0 0 0 0 19 48 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 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$ XEO01242 Chalcone -OEChem-04222010072D 28 29 0 0 0 0 0 0 0999 V2000 2.0000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01244 Chebulinic acid -OEChem-04222010002D 100106 0 1 0 0 0 0 0999 V2000 7.9632 -1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3746 1.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -0.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 4.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1059 0.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3282 4.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0114 2.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9798 0.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 5.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 4.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5463 5.6266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3643 4.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 -2.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -1.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5120 -0.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6895 -4.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5623 -1.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 -3.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -3.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 -5.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 -5.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4463 3.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2586 1.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4364 3.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1388 0.6915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4151 0.0015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4332 -0.1878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5270 -0.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2660 3.3216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2615 3.2265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9609 -1.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3772 2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 4.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5220 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 4.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 3.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0288 4.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 3.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5146 4.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 2.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1022 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 -2.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1009 0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6847 1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8322 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4731 -3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 -3.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6798 1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2736 2.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6259 -3.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -4.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 -4.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8575 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2636 1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8525 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2452 -0.5948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 -0.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7892 -0.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 3.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 3.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1827 3.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3540 -0.9292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0805 -0.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 4.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0157 4.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 1.4408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 5.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 4.6517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0928 5.9195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8617 -1.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3447 -3.4995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 -3.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -2.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9347 0.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6567 2.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 -5.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0839 -2.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4376 -4.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -4.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -5.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -5.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8083 4.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5136 1.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0533 3.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 28 1 0 0 0 0 2 38 1 0 0 0 0 3 30 1 0 0 0 0 3 42 1 0 0 0 0 29 4 1 6 0 0 0 4 48 1 0 0 0 0 34 5 1 1 0 0 0 5 49 1 0 0 0 0 6 41 1 0 0 0 0 6 43 1 0 0 0 0 7 37 1 0 0 0 0 7 51 1 0 0 0 0 36 8 1 1 0 0 0 8 82 1 0 0 0 0 9 38 2 0 0 0 0 10 42 2 0 0 0 0 11 43 2 0 0 0 0 12 45 1 0 0 0 0 12 83 1 0 0 0 0 13 46 1 0 0 0 0 13 84 1 0 0 0 0 14 47 1 0 0 0 0 14 85 1 0 0 0 0 15 46 2 0 0 0 0 16 48 2 0 0 0 0 17 49 2 0 0 0 0 18 51 2 0 0 0 0 19 58 1 0 0 0 0 19 92 1 0 0 0 0 20 59 1 0 0 0 0 20 93 1 0 0 0 0 21 62 1 0 0 0 0 21 94 1 0 0 0 0 22 63 1 0 0 0 0 22 95 1 0 0 0 0 23 64 1 0 0 0 0 23 96 1 0 0 0 0 24 65 1 0 0 0 0 24 97 1 0 0 0 0 25 66 1 0 0 0 0 25 98 1 0 0 0 0 26 67 1 0 0 0 0 26 99 1 0 0 0 0 27 68 1 0 0 0 0 27100 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 69 1 1 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 30 34 1 0 0 0 0 30 71 1 1 0 0 0 31 37 1 1 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 73 1 6 0 0 0 33 38 1 0 0 0 0 33 39 1 6 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 36 43 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 39 46 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 40 42 1 0 0 0 0 40 44 2 0 0 0 0 41 45 1 0 0 0 0 44 47 1 0 0 0 0 44 81 1 0 0 0 0 45 47 2 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 54 2 0 0 0 0 50 55 1 0 0 0 0 51 53 1 0 0 0 0 52 56 2 0 0 0 0 52 57 1 0 0 0 0 53 60 2 0 0 0 0 53 61 1 0 0 0 0 54 59 1 0 0 0 0 54 86 1 0 0 0 0 55 58 2 0 0 0 0 55 87 1 0 0 0 0 56 64 1 0 0 0 0 56 88 1 0 0 0 0 57 63 2 0 0 0 0 57 89 1 0 0 0 0 58 62 1 0 0 0 0 59 62 2 0 0 0 0 60 67 1 0 0 0 0 60 90 1 0 0 0 0 61 66 2 0 0 0 0 61 91 1 0 0 0 0 63 65 1 0 0 0 0 64 65 2 0 0 0 0 66 68 1 0 0 0 0 67 68 2 0 0 0 0 M END $$$$ XEO01245 Chlordan -OEChem-04222009342D 24 26 0 1 0 0 0 0 0999 V2000 5.6622 -1.3367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4386 1.5610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 2.5723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 1.9845 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -2.5723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3582 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8199 -1.7456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 0.5863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.9628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2062 -0.0231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9210 -0.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1798 0.5951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4432 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -1.5728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2129 -0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -1.0162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3199 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 0.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -1.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 0.5582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 0.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ XEO01246 Chlorogenic acid -OEChem-04222010082D 43 44 0 1 0 0 0 0 0999 V2000 8.0622 -0.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -0.3060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -0.3060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2942 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 0.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 0.5863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6742 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 17 1 0 0 0 0 10 2 1 1 0 0 0 2 33 1 0 0 0 0 14 3 1 1 0 0 0 3 34 1 0 0 0 0 15 4 1 1 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 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 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 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ XEO01247 Chloropicrin -OEChem-04222009342D 7 6 0 0 0 0 0 0 0999 V2000 2.0000 -0.8170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO01248 Chlorpyrifos -OEChem-04222009272D 29 29 0 0 0 0 0 0 0999 V2000 5.4641 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 1.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -0.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ XEO01250 Cholesterol -OEChem-04222009342D 74 77 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 0.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4739 1.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 1.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1781 2.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22 1 1 1 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 6 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 6 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 6 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END $$$$ XEO01251 CI-972 -OEChem-04222010222D 31 32 0 0 0 0 0 0 0999 V2000 3.2726 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 7.2651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 3.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 4.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 5.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 6.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 6.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 5.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 7.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 6.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 6.8720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 6.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 3.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 3.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 5.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 5.1716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 7.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5452 6.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 16 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ XEO01252 Cinnamic acid -OEChem-04222010062D 19 19 0 0 0 0 0 0 0999 V2000 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO01253 Cinnamic aldehyde -OEChem-04222010072D 18 18 0 0 0 0 0 0 0999 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO01254 Citral -OEChem-04222010072D 27 26 0 0 0 0 0 0 0999 V2000 2.0000 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO01255 Citric acid -OEChem-04222009252D 21 20 0 0 0 0 0 0 0999 V2000 4.7690 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.1755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 2.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO01256 CL075 -OEChem-04222010172D 30 32 0 0 0 0 0 0 0999 V2000 5.0836 0.6751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -2.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6719 0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6799 1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 0.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3393 2.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2052 0.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2180 2.2267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 -2.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 -2.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO01257 Clofibric acid -OEChem-04222009282D 25 25 0 0 0 0 0 0 0999 V2000 2.8660 -3.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 2.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 0.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ XEO01258 Cloxazolam -OEChem-04222009282D 37 40 0 1 0 0 0 0 0999 V2000 6.2495 -2.0710 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 2.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 0.1648 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8816 1.9216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -0.2691 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9677 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2582 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 -0.9055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -0.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -2.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 1.6245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 2.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 2.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -1.8004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -3.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ XEO01259 Cordycepin -OEChem-04222009342D 31 33 0 1 0 0 0 0 0999 V2000 5.9405 0.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 1.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 3.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.4066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 1.2166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 1.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.7696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 2.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 2.3356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0231 1.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 2.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 3.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6586 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 10 2 1 6 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 9 4 1 1 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 17 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 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 1 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01260 Cotylenin A -OEChem-04222010132D 94100 0 1 0 0 0 0 0999 V2000 4.3674 2.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 1.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 1.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -1.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -0.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9658 -4.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 1.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 -4.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 1.7134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5013 3.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5013 1.2134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6353 2.7134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9136 4.0224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2774 1.2066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4853 0.1719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7149 -3.6458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6359 -2.1835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2436 -1.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3833 -0.3559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0302 -1.3878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1092 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -1.2535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8090 5.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3982 -3.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0891 4.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6144 -2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -4.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -3.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0847 -2.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -3.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 -4.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 -4.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 -0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -2.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1221 -4.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4453 -3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 -1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 -4.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 3.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 4.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 0.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -0.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 -1.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 -2.1313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7581 -0.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 -1.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 5.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 5.5742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 3.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 4.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 4.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1885 -1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4419 -1.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -5.0330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 -4.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 -3.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5971 -2.5355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -4.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -4.7837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 2.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 -4.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 -5.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4566 -4.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0692 -0.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 0.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9978 -0.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 -2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 -4.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3976 -4.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -0.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3159 -5.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -2.4811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 -3.3069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -3.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 -1.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -0.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -1.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1857 1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4028 2.0528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5533 2.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3777 -5.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -5.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2332 -4.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 21 6 1 1 0 0 0 22 6 1 6 0 0 0 7 18 1 0 0 0 0 7 80 1 0 0 0 0 26 8 1 6 0 0 0 8 81 1 0 0 0 0 28 9 1 1 0 0 0 9 82 1 0 0 0 0 10 36 1 0 0 0 0 10 43 1 0 0 0 0 11 40 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 1 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 27 1 0 0 0 0 16 47 1 0 0 0 0 17 36 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 19 24 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 37 1 6 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 30 1 0 0 0 0 20 50 1 1 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 6 0 0 0 23 53 1 0 0 0 0 24 34 2 0 0 0 0 25 28 1 0 0 0 0 25 32 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 33 1 0 0 0 0 28 40 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 35 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 M END $$$$ XEO01261 Coumestrol -OEChem-04222010112D 28 31 0 0 0 0 0 0 0999 V2000 5.9065 -1.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 2.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -0.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6901 -1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 0.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 -0.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 -0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 -1.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0142 -2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 1.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5768 -2.2586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -1.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7912 0.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2035 -2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8840 -2.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$ XEO01262 CP-673,451 -OEChem-04222010172D 58 62 0 0 0 0 0 0 0999 V2000 10.2414 1.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8412 3.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -0.5279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 -3.5277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 -0.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -2.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -2.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -2.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0574 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5011 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6165 1.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5950 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5521 2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5306 2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8197 3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -2.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -1.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -2.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -2.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 -1.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 -0.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -1.1526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -1.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -0.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -3.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -3.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 3.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.3167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -0.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2025 2.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 -0.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7876 2.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5315 3.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9382 2.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5511 2.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1444 2.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9476 3.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4264 3.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6919 4.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 23 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 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 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 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 M END $$$$ XEO01263 CR-3294 -OEChem-04222010202D 43 42 0 0 0 0 0 0 0999 V2000 8.2700 5.4235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.8100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 10.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 9.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 8.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 8.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 9.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 7.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 7.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 10.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 10.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 10.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 11.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 11.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 5.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 12 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 16 1 0 0 0 0 5 19 2 0 0 0 0 6 19 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 10 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 8 23 1 0 0 0 0 8 24 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 25 1 0 0 0 0 10 26 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M END $$$$ XEO01264 Cyadox -OEChem-04222010222D 29 30 0 0 0 0 0 0 0999 V2000 4.6660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4637 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2607 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 4 1 -1 2 -1 4 1 5 1 M END $$$$ XEO01265 Cyanamide -OEChem-04222009372D 5 4 0 0 0 0 0 0 0999 V2000 3.7320 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 3 0 0 0 0 M END $$$$ XEO01266 Cyanidin -OEChem-04222010032D 32 34 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01267 Cyclic AMP -OEChem-04222009342D 34 37 0 1 0 0 0 0 0999 V2000 3.3100 -0.2255 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9883 -1.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -0.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1017 -1.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 1.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6441 1.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8008 0.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0420 -1.2255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9883 0.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5719 -0.7255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1760 -1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 -1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1060 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8503 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6936 1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -2.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6008 0.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8536 -1.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -2.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 -2.2005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.4912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9629 -2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 2.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2623 0.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9287 -0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 15 5 1 1 0 0 0 5 29 1 0 0 0 0 6 31 1 0 0 0 0 16 8 1 6 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 22 2 0 0 0 0 12 21 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 6 0 0 0 14 17 1 0 0 0 0 14 24 1 1 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 M END $$$$ XEO01268 Cycloheximide -OEChem-04222009342D 43 44 0 1 0 0 0 0 0999 V2000 2.8660 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -3.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -3.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 1 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 6 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END $$$$ XEO01269 Cynaropicrin -OEChem-04222010022D 47 49 0 1 0 0 0 0 0999 V2000 3.7230 -2.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 0.6168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0268 -4.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 4.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4786 -2.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3796 -2.0409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5777 -2.0409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3551 -1.0660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0647 -2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 -3.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -0.2842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5929 -3.6362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6021 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9786 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -4.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 3.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1993 -1.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 -2.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 -1.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -3.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4666 -2.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -0.2147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -3.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 -0.0152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -3.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -4.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9988 -1.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7598 -0.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -4.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 0.4201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6813 2.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 3.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 1.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 4.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 13 2 1 1 0 0 0 2 22 1 0 0 0 0 14 3 1 6 0 0 0 3 40 1 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 1 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 1 0 0 0 9 10 1 0 0 0 0 9 28 1 6 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 1 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 14 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 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 M END $$$$ XEO01270 Dehydroascorbic acid -OEChem-04222010052D 18 18 0 1 0 0 0 0 0999 V2000 5.0929 -0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -1.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 1.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 1.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -0.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.2213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3328 -0.0877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5929 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -0.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 0.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -1.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 -1.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -1.9814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 6 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 1 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ XEO01271 Demethoxycurcumin -OEChem-04222010142D 43 44 0 0 0 0 0 0 0999 V2000 2.8660 -4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 6 7 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 26 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END $$$$ XEO01272 Deoxyelephantopin -OEChem-04222010142D 45 47 0 1 0 0 0 0 0999 V2000 4.8049 2.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -0.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -1.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 3.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -3.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 -2.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 0.6833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2003 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4958 1.2711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8126 -1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 1.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.4279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8049 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0649 0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 -1.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5295 -2.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 0.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -0.8683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 1.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 -1.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 0.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -0.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -1.8058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 0.3556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 1.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 2.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 2.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 1.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -3.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6611 -3.4812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1354 -2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -1.4148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 8 2 1 1 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 1 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 6 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 18 1 0 0 0 0 11 20 2 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 1 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END $$$$ XEO01273 Diarylpropionitrile -OEChem-04222010012D 31 32 0 1 0 0 0 0 0999 V2000 3.7320 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 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 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -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 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 12 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 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 13 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 M END $$$$ XEO01274 Diazinon -OEChem-04222009282D 40 40 0 0 0 0 0 0 0999 V2000 5.0981 0.9151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0490 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6830 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 4.0981 -2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 2.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 2.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.4259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -2.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -1.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.0860 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 1.6900 0.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -3.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -2.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 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 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 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 M END $$$$ XEO01275 Dibutyl phthalate -OEChem-04222009282D 42 42 0 0 0 0 0 0 0999 V2000 5.4641 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END $$$$ XEO01276 Dieckol -OEChem-04222010092D 76 83 0 0 0 0 0 0 0999 V2000 14.2665 -0.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2665 -2.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 0.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 -0.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 -0.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7364 -2.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0149 0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0149 -3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -2.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7966 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 -2.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 2.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7287 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0082 -3.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7122 3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4788 0.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1325 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4005 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4005 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1325 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -1.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0265 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5066 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0265 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6005 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9326 -0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9326 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8684 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8646 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0044 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9966 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1364 -2.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8751 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7469 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8635 2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7237 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6070 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5955 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5137 -3.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0647 -0.6770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4683 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -3.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9943 0.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -2.3562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9848 0.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5482 -3.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -3.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3348 -0.7937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7540 -0.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3231 2.3384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -3.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 3.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 0.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 -3.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1288 2.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 3.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2455 3.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0121 0.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 39 1 0 0 0 0 6 28 1 0 0 0 0 6 38 1 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 64 1 0 0 0 0 10 34 1 0 0 0 0 10 65 1 0 0 0 0 11 35 1 0 0 0 0 11 66 1 0 0 0 0 12 36 1 0 0 0 0 12 69 1 0 0 0 0 13 41 1 0 0 0 0 13 70 1 0 0 0 0 14 43 1 0 0 0 0 14 71 1 0 0 0 0 15 44 1 0 0 0 0 15 72 1 0 0 0 0 16 47 1 0 0 0 0 16 74 1 0 0 0 0 17 52 1 0 0 0 0 17 75 1 0 0 0 0 18 53 1 0 0 0 0 18 76 1 0 0 0 0 19 22 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 30 2 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 34 1 0 0 0 0 25 36 2 0 0 0 0 26 35 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 29 31 1 0 0 0 0 29 41 2 0 0 0 0 30 33 1 0 0 0 0 31 42 2 0 0 0 0 32 37 2 0 0 0 0 33 56 1 0 0 0 0 34 40 2 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 37 57 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 2 0 0 0 0 39 46 1 0 0 0 0 40 58 1 0 0 0 0 41 48 1 0 0 0 0 42 47 1 0 0 0 0 42 59 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 47 48 2 0 0 0 0 48 62 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 50 53 1 0 0 0 0 50 67 1 0 0 0 0 51 52 2 0 0 0 0 51 68 1 0 0 0 0 52 54 1 0 0 0 0 53 54 2 0 0 0 0 54 73 1 0 0 0 0 M END $$$$ XEO01277 Dihydrosphingosine 1-phosphate -OEChem-04222010082D 65 64 0 1 0 0 0 0 0999 V2000 3.4030 -0.2500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -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 2 0 0 0 0 0 0 0 0 0 14.6613 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -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 2 0 0 0 0 0 0 0 0 0 16.3933 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -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 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5239 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5929 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3899 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1674 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5474 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 16 2 1 1 0 0 0 2 60 1 0 0 0 0 3 22 1 0 0 0 0 4 64 1 0 0 0 0 5 65 1 0 0 0 0 19 7 1 6 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 M END $$$$ XEO01278 Malotilate -OEChem-04222009302D 34 34 0 0 0 0 0 0 0999 V2000 5.4071 -1.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -1.8184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 -3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ XEO01279 Dimethyl formamide -OEChem-04222009342D 12 11 0 0 0 0 0 0 0999 V2000 4.5981 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ XEO01280 Dioscin -OEChem-04222010022D 133141 0 1 0 0 0 0 0999 V2000 10.8882 4.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1158 4.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -7.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4944 1.9931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3623 1.4965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6999 2.9657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3662 0.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6882 3.0726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5021 -0.0069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0968 2.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6303 1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 3.8683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6342 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4901 -1.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0305 4.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6264 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2781 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3901 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3192 4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8378 5.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2902 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6260 -0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4027 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5276 -2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.2038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7303 6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8155 6.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0083 5.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7080 7.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -5.7038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -6.2038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -4.7038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -5.7038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -4.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -6.2038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -5.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 -5.7038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -4.2038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -6.2038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -4.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -5.7038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.2038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -4.7038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1406 1.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 2.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0974 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5330 3.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2366 -0.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4642 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6321 2.4792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 2.0716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 1.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9078 3.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 0.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 -0.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9344 3.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 2.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 1.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8902 -0.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 0.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 -0.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9281 -1.6717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 4.6816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 4.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1910 3.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1112 4.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4333 5.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8295 -1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9380 -0.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 -1.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6185 -3.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0123 -2.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -2.5445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3118 -3.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3489 6.0741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8785 6.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 6.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7348 6.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 5.7567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3244 7.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6414 8.1302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 7.4471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -4.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -4.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -6.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -5.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -7.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 -3.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 -3.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -5.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -4.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -3.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -3.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 28 1 1 6 0 0 0 2 28 1 0 0 0 0 2 42 1 0 0 0 0 39 3 1 1 0 0 0 44 3 1 1 0 0 0 4 44 1 0 0 0 0 4 47 1 0 0 0 0 45 5 1 6 0 0 0 50 5 1 6 0 0 0 46 6 1 1 0 0 0 6111 1 0 0 0 0 48 7 1 6 0 0 0 52 7 1 1 0 0 0 8 50 1 0 0 0 0 8 54 1 0 0 0 0 9 49 1 0 0 0 0 9114 1 0 0 0 0 10 52 1 0 0 0 0 10 58 1 0 0 0 0 51 11 1 1 0 0 0 11120 1 0 0 0 0 53 12 1 1 0 0 0 12126 1 0 0 0 0 55 13 1 6 0 0 0 13127 1 0 0 0 0 56 14 1 6 0 0 0 14128 1 0 0 0 0 57 15 1 6 0 0 0 15132 1 0 0 0 0 59 16 1 1 0 0 0 16133 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 29 1 1 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 62 1 6 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 63 1 6 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 64 1 1 0 0 0 21 23 1 0 0 0 0 21 65 1 6 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 66 1 6 0 0 0 23 67 1 0 0 0 0 23 68 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 33 1 6 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 36 1 1 0 0 0 28 34 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 35 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 35 2 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 40 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 39 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 39 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 40 41 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44 45 1 0 0 0 0 44103 1 0 0 0 0 45 46 1 0 0 0 0 45104 1 0 0 0 0 46 48 1 0 0 0 0 46105 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 47106 1 0 0 0 0 48107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 50 51 1 0 0 0 0 50110 1 0 0 0 0 51 53 1 0 0 0 0 51112 1 0 0 0 0 52 55 1 0 0 0 0 52113 1 0 0 0 0 53 56 1 0 0 0 0 53115 1 0 0 0 0 54 56 1 0 0 0 0 54 60 1 1 0 0 0 54116 1 0 0 0 0 55 57 1 0 0 0 0 55117 1 0 0 0 0 56118 1 0 0 0 0 57 59 1 0 0 0 0 57119 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 6 0 0 0 58121 1 0 0 0 0 59122 1 0 0 0 0 60123 1 0 0 0 0 60124 1 0 0 0 0 60125 1 0 0 0 0 61129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 M END $$$$ XEO01281 Diosmetin -OEChem-04222010112D 34 36 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -1.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 -0.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$ XEO01282 Dithiothreitol -OEChem-04222010062D 18 17 0 1 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 5 3 1 6 0 0 0 3 15 1 0 0 0 0 6 4 1 6 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO01283 DMU-212 -OEChem-04222010132D 42 43 0 0 0 0 0 0 0999 V2000 4.5981 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -4.2131 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 4.0420 -5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 23 1 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 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ XEO01285 Edetic acid -OEChem-04222009342D 36 35 0 0 0 0 0 0 0999 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 33 1 0 0 0 0 2 18 1 0 0 0 0 2 34 1 0 0 0 0 3 19 1 0 0 0 0 3 35 1 0 0 0 0 4 20 1 0 0 0 0 4 36 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ XEO01286 Egtazic acid -OEChem-04222009342D 50 49 0 0 0 0 0 0 0999 V2000 7.1962 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9400 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 6.3301 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 47 1 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 25 1 0 0 0 0 5 49 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 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 M END $$$$ XEO01287 Ellagic acid -OEChem-04222010122D 28 31 0 0 0 0 0 0 0999 V2000 2.8660 -0.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -2.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 2.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -3.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 3.5095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -1.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -2.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -2.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 2.3083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -3.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 3.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 -3.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 3.8089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO01288 Ellipticine -OEChem-04222009282D 33 36 0 0 0 0 0 0 0999 V2000 4.5124 1.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -1.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -1.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6837 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 1.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -2.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9588 -2.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -1.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 2.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 2.0721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 1.5425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1655 1.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -2.1369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2897 -0.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END $$$$ XEO01289 Enniatins -OEChem-04222010042D 102102 0 1 0 0 0 0 0999 V2000 4.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0000 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 7.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 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 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 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 2.0000 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 6.5382 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 0.1340 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 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -0.1340 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 4.4793 1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 C 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 6.7578 1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6342 1.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.6900 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 7.0260 -1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -0.1900 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 2.2460 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 1.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7503 2.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 2.1518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3861 -0.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 1.2276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 2.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -1.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -2.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7048 -2.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 1.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 1.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 0.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 1 0 0 0 13 28 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 6 0 0 0 14 30 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 6 0 0 0 15 29 1 0 0 0 0 15 48 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 49 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 50 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 1 0 0 0 19 25 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 1 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 6 0 0 0 21 27 1 0 0 0 0 21 54 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 55 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 56 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 43 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 M END $$$$ XEO01290 Eriodictyol -OEChem-04222010052D 33 35 0 1 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 1.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 1.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 18 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 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 1 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 20 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 M END $$$$ XEO01291 Esculetin -OEChem-04222010112D 19 20 0 0 0 0 0 0 0999 V2000 5.4920 -1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO01292 CINPA1 -OEChem-04222010082D 58 60 0 0 0 0 0 0 0999 V2000 7.8899 -0.5953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 -0.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6219 -1.5953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 0.2348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2559 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6569 1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6219 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6419 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8699 2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4094 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1047 0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4879 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 -2.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6389 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4071 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4879 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 -3.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8145 3.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1180 3.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2325 -0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8340 -0.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 3.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 3.2418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2645 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0985 -2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7000 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1453 -2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2307 2.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8679 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4879 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7559 -3.7153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3759 -3.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -0.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 0.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 0.5064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -0.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -0.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -1.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 27 2 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 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 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 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END $$$$ XEO01293 Ethyl isopropylamiloride -OEChem-04222009262D 38 38 0 1 0 0 0 0 0999 V2000 3.7320 0.3450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 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 4.5981 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 20 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 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 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END $$$$ XEO01295 Etoxazole -OEChem-04222010032D 49 51 0 1 0 0 0 0 0999 V2000 7.9532 1.7946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 3.8307 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4648 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 2.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5464 2.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 3.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 3.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7275 4.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 0.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0841 -3.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -3.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -4.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 1.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 0.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7508 3.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4808 5.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 4.9323 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 16 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 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 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 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 22 25 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END $$$$ XEO01296 Eucalyptol -OEChem-04222009272D 29 30 0 0 0 0 0 0 0999 V2000 2.7369 0.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 -0.8780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 -0.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -1.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -2.3233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -2.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -1.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -2.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -2.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 2.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 2.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 1.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 2.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 2.3028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO01297 Excavatolide B -OEChem-04222010172D 83 86 0 1 0 0 0 0 0999 V2000 7.3627 -0.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7032 -0.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8922 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 1.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 -2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -2.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 2.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4746 2.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -1.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 1.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -2.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 2.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -0.2137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3682 -0.2137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3094 -1.1855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2342 0.2863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5021 0.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9662 0.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3842 -1.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5921 -0.2206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5021 1.2863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4862 -1.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2981 -1.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5198 -2.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3682 1.7863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9662 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 -1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 2.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1929 2.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 2.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -4.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 4.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1075 -0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 0.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7432 0.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 -0.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -2.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -1.8442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9137 -2.2936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6503 -2.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1260 -2.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 1.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 1.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 0.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 2.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5032 1.5963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9522 -2.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 -2.0489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 -1.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6327 0.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7202 2.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 3.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 2.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 3.1438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 3.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6103 2.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 0.8428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -0.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 3.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 3.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 2.6877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 -4.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -4.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2498 -4.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 4.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 4.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 4.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 17 3 1 1 0 0 0 3 33 1 0 0 0 0 21 4 1 6 0 0 0 4 35 1 0 0 0 0 22 5 1 6 0 0 0 5 36 1 0 0 0 0 23 6 1 1 0 0 0 6 37 1 0 0 0 0 7 24 2 0 0 0 0 28 8 1 1 0 0 0 8 39 1 0 0 0 0 9 33 2 0 0 0 0 10 35 2 0 0 0 0 11 36 2 0 0 0 0 12 37 2 0 0 0 0 13 39 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 6 0 0 0 16 24 1 0 0 0 0 16 26 1 1 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 1 0 0 0 19 29 1 0 0 0 0 19 46 1 1 0 0 0 20 23 1 0 0 0 0 20 30 1 1 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 33 38 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 43 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 M END $$$$ XEO01298 Farnesol -OEChem-04222009292D 42 41 0 0 0 0 0 0 0999 V2000 12.3923 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 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 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 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 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 42 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 2 3 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 3 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 11 2 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 16 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 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 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 M END $$$$ XEO01299 Fatostatin -OEChem-04222010082D 39 41 0 0 0 0 0 0 0999 V2000 5.6602 0.4503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -3.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 0.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -3.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -4.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 2.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 3.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -2.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -3.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 -4.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -4.1005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -4.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 -5.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -1.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.9474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 2.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 4.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 5.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 5.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 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 17 2 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 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 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END $$$$ XEO01300 Fenamic acid -OEChem-04222009312D 27 28 0 0 0 0 0 0 0999 V2000 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO01301 FG-7142 -OEChem-04222009312D 28 30 0 0 0 0 0 0 0999 V2000 7.0864 -2.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 1.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 0.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -1.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 1.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -0.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -0.4723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4574 -2.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5066 -1.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO01302 Fipronil -OEChem-04222009292D 30 31 0 1 0 0 0 0 0999 V2000 2.0000 -0.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 2.7604 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -4.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -3.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 4.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 4.0807 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 3.2672 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4921 0.6913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 3.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 0.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 26 3 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$ XEO01303 Fisetin -OEChem-04222010112D 31 33 0 0 0 0 0 0 0999 V2000 6.0682 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 2.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 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 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO01304 Flavone -OEChem-04222009382D 27 29 0 0 0 0 0 0 0999 V2000 4.6660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01305 Formaldehyde -OEChem-04222009252D 4 3 0 0 0 0 0 0 0999 V2000 2.0000 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$ XEO01306 Formononetin -OEChem-04222010102D 32 34 0 0 0 0 0 0 0999 V2000 6.0682 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 0.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 1.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 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 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END $$$$ XEO01307 Furafylline -OEChem-04222009292D 31 33 0 0 0 0 0 0 0999 V2000 3.4782 -2.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -0.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 2.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 1.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 0.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 1.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -1.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -1.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 2.2453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 2.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 1.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 0.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 1.4712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO01308 Galangin -OEChem-04222010112D 30 32 0 0 0 0 0 0 0999 V2000 6.0682 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 9 2 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO01309 Gallic acid -OEChem-04222009252D 18 18 0 0 0 0 0 0 0999 V2000 4.2690 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END $$$$ XEO01310 Ganoderic acid A -OEChem-04222010072D 81 84 0 1 0 0 0 0 0999 V2000 8.6500 -2.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 -3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2713 2.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5175 4.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8747 2.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -1.4436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.1389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.7483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.9504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9229 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.9920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5431 -2.9851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6500 0.8116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6451 -3.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -2.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -3.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -4.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9176 2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 3.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5605 3.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2068 3.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1790 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -2.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 0.5313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -3.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -3.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -3.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -3.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -3.0636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 -2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 0.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -0.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -0.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -1.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6490 0.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 0.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.8267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 1.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 2.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -4.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -4.9478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -4.7176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -4.7179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -4.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 1.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5315 2.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 3.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0219 4.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1464 4.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0990 3.4554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1241 4.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 1 64 1 0 0 0 0 18 2 1 1 0 0 0 2 74 1 0 0 0 0 3 23 2 0 0 0 0 4 28 2 0 0 0 0 5 33 2 0 0 0 0 6 37 1 0 0 0 0 6 81 1 0 0 0 0 7 37 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 6 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 1 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 6 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 1 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 6 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 6 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 M END $$$$ XEO01311 Gedunin -OEChem-04222010182D 69 74 0 1 0 0 0 0 0999 V2000 5.6993 -1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -1.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 -1.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4879 -3.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 3.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8247 0.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -1.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 -0.5535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7438 -0.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7438 0.9465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4758 -0.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5938 -1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8498 1.4812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8498 -0.5882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6098 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4758 0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 0.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9438 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 -0.5604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3939 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3419 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 1.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 2.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 -0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3147 1.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 0.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 -2.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -0.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 1.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 1.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 0.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 1.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 0.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 0.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -0.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9257 -0.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -1.4893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 -1.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -0.8692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 -0.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8788 0.7565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.9834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0256 1.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 2.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 2.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 2.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 3.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 2.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 0.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 0.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 0.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8735 1.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3001 -1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5603 1.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -3.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -3.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -3.0908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 14 3 1 6 0 0 0 3 31 1 0 0 0 0 4 23 2 0 0 0 0 5 27 2 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 1 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 6 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 6 0 0 0 12 23 1 0 0 0 0 12 37 1 6 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 6 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 6 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END $$$$ XEO01312 Geraniol -OEChem-04222010072D 29 28 0 0 0 0 0 0 0999 V2000 2.5369 0.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END $$$$ XEO01313 Germacrone -OEChem-04222010142D 38 38 0 0 0 0 0 0 0999 V2000 2.8660 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 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 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 7.4082 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.2850 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 5.8627 -0.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 0.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 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 5 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 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 M END $$$$ XEO01315 Ginkgolide A -OEChem-04222010162D 53 58 0 1 0 0 0 0 0999 V2000 6.3423 1.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1324 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 1.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -1.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 0.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -0.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8371 -0.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5418 0.7803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5418 -1.1019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1429 -1.1019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5522 0.7803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0470 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 0.7803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3423 -1.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6377 -0.7424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6512 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0939 -1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 1.3620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4382 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0450 -1.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9420 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -1.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 -1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 -1.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 1.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7572 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -0.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1635 -1.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 1.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 1.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8534 -2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6346 -1.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 -1.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -2.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3746 -2.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 -1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4678 -0.5525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6134 -0.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 2.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 -2.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 15 5 1 1 0 0 0 5 40 1 0 0 0 0 20 6 1 6 0 0 0 6 53 1 0 0 0 0 7 21 2 0 0 0 0 8 24 2 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 6 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 6 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 6 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 1 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 1 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 1 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 1 0 0 0 23 39 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END $$$$ XEO01316 Glutaral -OEChem-04222009292D 15 14 0 0 0 0 0 0 0999 V2000 7.1962 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO01317 Glyceryl 2-arachidonate -OEChem-04222010122D 65 64 0 0 0 0 0 0 0999 V2000 5.1350 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7500 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 7.7331 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2500 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 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 64 1 0 0 0 0 3 20 1 0 0 0 0 3 65 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 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 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 17 21 2 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 2 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 M END $$$$ XEO01318 Glycochenodeoxycholic acid -OEChem-04222009382D 75 78 0 1 0 0 0 0 0999 V2000 7.9506 -3.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0317 3.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 4.5350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 2.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -1.9348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.9348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0628 -2.4348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.9348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -2.4416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -0.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -3.4832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -2.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3433 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.4905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1642 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 2.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0532 3.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -4.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -1.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 -3.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.6852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.0652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 0.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.8202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -4.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -0.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7780 0.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -4.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.4788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3500 3.0954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 2.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3564 2.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2243 4.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 1 65 1 0 0 0 0 26 2 1 6 0 0 0 2 69 1 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 75 1 0 0 0 0 5 32 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 6 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 1 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 6 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 1 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 6 0 0 0 13 19 1 0 0 0 0 13 23 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 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 6 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 M END $$$$ XEO01319 Glycyrrhetinic acid -OEChem-04222009372D 80 84 0 1 0 0 0 0 0999 V2000 2.5357 -3.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 0.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 3.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7088 3.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.4710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -1.4779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.5195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.5636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7288 0.0498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8228 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.5267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2945 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 2.2052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6726 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2188 3.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.3695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.5163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 0.9999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.4318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.8858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -2.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 2.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 0.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 0.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 2.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.2451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2928 -0.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1380 -0.7494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9045 0.0958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 3.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 3.5987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 2.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 3.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 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 5 20 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 1 0 0 0 7 19 1 0 0 0 0 7 35 1 6 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 6 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 6 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 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 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 1 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 1 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 6 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END $$$$ XEO01320 Glyphosate -OEChem-04222009292D 18 17 0 0 0 0 0 0 0999 V2000 3.4030 -0.2015 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ XEO01321 Go-6976 -OEChem-04222009292D 47 52 0 0 0 0 0 0 0999 V2000 9.3293 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 1.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -1.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6023 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0724 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0085 2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0085 -2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 2.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 -2.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 3.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 -3.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 0.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 0.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2223 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2338 2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -0.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -0.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -1.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2338 -2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 -3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 2.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 2.2804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 4.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9186 4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -4.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9186 -4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 2 13 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 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 29 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 25 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 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 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 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ XEO01322 Gossypetin -OEChem-04222010102D 33 35 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -1.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 12 2 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 21 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$ XEO01323 GSK-126 -OEChem-04222010212D 77 81 0 1 0 0 0 0 0999 V2000 9.4651 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 -1.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 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 5.1350 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7220 -2.5053 0.0000 C 0 0 2 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 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4114 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9950 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7005 -2.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7500 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 10.0542 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7220 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0112 -3.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.2500 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 6.0010 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1153 -2.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6150 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3143 -2.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7211 -2.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5927 -2.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6401 -3.7110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5156 -3.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3113 0.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9146 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1327 1.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4219 -3.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2038 -4.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6005 -3.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 35 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 63 1 0 0 0 0 6 27 2 0 0 0 0 6 31 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 35 1 0 0 0 0 8 37 1 0 0 0 0 8 71 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 6 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 41 1 0 0 0 0 14 26 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 24 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 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 32 69 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 38 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END $$$$ XEO01324 GSK-J4 -OEChem-04222010212D 58 61 0 0 0 0 0 0 0999 V2000 3.5000 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.1651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9339 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9339 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9088 0.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9088 -1.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6906 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6906 -0.9330 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 12.5846 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5846 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4907 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4907 -0.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 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 5.0000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 2.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9339 1.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3294 0.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3294 -1.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9339 -1.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3935 1.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 1.2491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 -2.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3935 -1.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5774 1.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5774 -2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0264 0.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0264 -1.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 1.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 0.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 2.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -3.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -4.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -3.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -4.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 2.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 4.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 4.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.5871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 26 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 23 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 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 22 47 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END $$$$ XEO01325 GW-3965 -OEChem-04222010062D 72 75 0 1 0 0 0 0 0999 V2000 6.3301 2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -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 8.0622 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 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 10.6603 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -1.7250 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 7.4082 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -3.2250 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 3.1951 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9400 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 9.4651 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8700 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 10.6603 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 41 1 0 0 0 0 6 72 1 0 0 0 0 7 41 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 16 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 21 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 22 2 0 0 0 0 16 23 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 20 26 2 0 0 0 0 20 55 1 0 0 0 0 21 27 2 0 0 0 0 21 56 1 0 0 0 0 22 28 1 0 0 0 0 23 31 2 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END $$$$ XEO01326 GW-7604 -OEChem-04222010162D 50 52 0 0 0 0 0 0 0999 V2000 8.9282 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 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 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 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 C 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 4.8101 4.0826 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 4.0420 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -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 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 49 1 0 0 0 0 2 28 1 0 0 0 0 2 50 1 0 0 0 0 3 28 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 18 2 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 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 2 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 23 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M END $$$$ XEO01327 GW-7647 -OEChem-04222010102D 81 83 0 0 0 0 0 0 0999 V2000 6.3301 4.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 5.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -5.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -6.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -6.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -6.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 -6.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 -5.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -5.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 5.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 5.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 5.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 3.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 3.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 4.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 23 2 0 0 0 0 3 35 1 0 0 0 0 3 81 1 0 0 0 0 4 35 2 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 16 22 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 69 1 0 0 0 0 25 70 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 71 1 0 0 0 0 28 30 2 0 0 0 0 28 72 1 0 0 0 0 29 31 2 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END $$$$ XEO01328 Hemin -OEChem-04222010212D 97100 0 1 0 0 0 0 0999 V2000 8.4650 -1.1271 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0 8.0511 5.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 4.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 0.2424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9684 -2.4966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -1.1271 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 10.4702 -1.1271 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 8.1330 0.8769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4344 1.8446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7704 0.9104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4355 1.8446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8974 -0.3587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9297 -0.6265 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8974 -1.8956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1653 0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 -1.6277 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1665 -3.1311 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7704 -3.0976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4678 -4.0653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7381 0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0377 -0.3252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1988 -2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4690 -4.0653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0712 -1.8621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.0071 -1.5942 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.0071 -0.5931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7715 -2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -0.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0111 2.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8056 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0618 -4.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2427 3.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8028 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -0.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 -5.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 4.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7252 -0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 1.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7141 2.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1994 1.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0499 1.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -0.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -2.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 1.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 0.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7303 -3.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1998 -3.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7194 -4.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3546 0.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7986 1.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 0.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9365 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 -2.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 -3.4468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 -4.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5049 -2.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5620 -1.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5626 -0.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8175 -3.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3876 -2.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 2.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 2.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 0.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 0.5005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5181 2.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3680 3.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5041 3.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -2.4377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3737 -2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3372 -4.3912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 -5.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2570 -5.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4323 -2.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3007 -2.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1788 -1.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6779 -4.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7588 3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 4.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7243 0.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 -0.8283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -0.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0444 -5.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0282 -6.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8037 -0.9887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2185 0.0018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 5.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 41 1 0 0 0 0 2 96 1 0 0 0 0 3 43 1 0 0 0 0 3 97 1 0 0 0 0 4 41 2 0 0 0 0 5 43 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 60 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 69 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 46 1 0 0 0 0 13 32 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 33 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 36 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 27 65 1 0 0 0 0 28 38 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 37 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 39 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 40 2 0 0 0 0 36 86 1 0 0 0 0 37 41 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 42 2 0 0 0 0 38 89 1 0 0 0 0 39 43 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 M CHG 3 1 3 8 -1 9 -1 M END $$$$ XEO01329 Hexylresorcinol -OEChem-04222009292D 32 32 0 0 0 0 0 0 0999 V2000 2.5369 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ XEO01330 Hirudin -OEChem-04222010212D 927936 0 1 0 0 0 0 0999 V2000 6.2690 33.5821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.0733 -15.9579 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.9643 -16.4119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.3535 -22.4367 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.8689 -21.5798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34.8532 -24.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34.2370 -24.8373 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7294 5.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8634 1.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4281 8.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7210 0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4031 -2.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2056 27.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 30.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4891 6.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1462 -2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7804 24.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7064 10.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3312 28.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4402 5.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5107 9.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3267 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3767 24.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 32.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4651 32.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 30.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8630 25.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7040 26.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2538 9.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 26.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2573 20.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7519 -7.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 26.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8498 -8.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 28.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7710 19.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3146 -6.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6120 20.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4343 11.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4652 19.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 30.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2538 9.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9324 -9.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 32.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6145 -11.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8595 14.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0400 16.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7342 16.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1285 11.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 29.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0400 16.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3576 -12.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4343 11.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 28.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 34.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 33.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 33.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 32.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5381 -14.3107 0.0000 O 0 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1 0 0 0 0 403793 1 0 0 0 0 404412 1 1 0 0 0 404794 1 0 0 0 0 405407 1 0 0 0 0 407411 1 6 0 0 0 407796 1 0 0 0 0 408413 1 0 0 0 0 408797 1 0 0 0 0 408798 1 0 0 0 0 409415 1 0 0 0 0 409799 1 0 0 0 0 409800 1 0 0 0 0 411419 1 0 0 0 0 411802 1 0 0 0 0 411803 1 0 0 0 0 412804 1 0 0 0 0 412805 1 0 0 0 0 414416 1 0 0 0 0 414417 1 0 0 0 0 414807 1 0 0 0 0 415808 1 0 0 0 0 415809 1 0 0 0 0 417810 1 0 0 0 0 417811 1 0 0 0 0 418420 1 0 0 0 0 418422 1 0 0 0 0 418812 1 0 0 0 0 419428 1 0 0 0 0 419813 1 0 0 0 0 419814 1 0 0 0 0 420421 1 0 0 0 0 420815 1 0 0 0 0 420816 1 0 0 0 0 421424 1 0 0 0 0 421425 1 0 0 0 0 421819 1 0 0 0 0 423427 1 1 0 0 0 423432 1 0 0 0 0 423826 1 0 0 0 0 424827 1 0 0 0 0 424828 1 0 0 0 0 424829 1 0 0 0 0 425830 1 0 0 0 0 425831 1 0 0 0 0 425832 1 0 0 0 0 426429 1 6 0 0 0 426431 1 0 0 0 0 426833 1 0 0 0 0 429430 1 0 0 0 0 429834 1 0 0 0 0 429835 1 0 0 0 0 430433 1 0 0 0 0 430434 1 0 0 0 0 430836 1 0 0 0 0 432838 1 0 0 0 0 432839 1 0 0 0 0 433841 1 0 0 0 0 433842 1 0 0 0 0 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0 462472 1 0 0 0 0 463475 1 0 0 0 0 463883 1 0 0 0 0 465481 1 0 0 0 0 465887 1 0 0 0 0 465888 1 0 0 0 0 467478 2 0 0 0 0 467479 1 0 0 0 0 468474 1 6 0 0 0 468477 1 0 0 0 0 468889 1 0 0 0 0 469890 1 0 0 0 0 469891 1 0 0 0 0 469892 1 0 0 0 0 470893 1 0 0 0 0 470894 1 0 0 0 0 470895 1 0 0 0 0 472896 1 0 0 0 0 472897 1 0 0 0 0 473901 1 0 0 0 0 473902 1 0 0 0 0 473903 1 0 0 0 0 474482 1 0 0 0 0 474904 1 0 0 0 0 474905 1 0 0 0 0 475906 1 0 0 0 0 475907 1 0 0 0 0 475908 1 0 0 0 0 476480 1 0 0 0 0 476483 1 6 0 0 0 476909 1 0 0 0 0 478484 1 0 0 0 0 478911 1 0 0 0 0 479485 2 0 0 0 0 479912 1 0 0 0 0 482487 1 0 0 0 0 482914 1 0 0 0 0 482915 1 0 0 0 0 483920 1 0 0 0 0 483921 1 0 0 0 0 484486 2 0 0 0 0 484922 1 0 0 0 0 485486 1 0 0 0 0 485923 1 0 0 0 0 M END $$$$ XEO01331 Homocysteine -OEChem-04222010012D 17 16 0 1 0 0 0 0 0999 V2000 2.5369 -1.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 5 4 1 6 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END $$$$ XEO01332 Honokiol -OEChem-04222010002D 38 39 0 0 0 0 0 0 0999 V2000 7.1962 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ XEO01333 Hopeahainol A -OEChem-04222010192D 52 57 0 1 0 0 0 0 0999 V2000 5.8729 -2.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 -1.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0436 -0.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 2.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4744 -3.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1808 4.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -1.3078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9452 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8217 -0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8462 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4452 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0687 -0.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7158 -1.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -2.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6459 -2.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 -1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3158 2.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3102 2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 3.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -0.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 -1.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6588 -3.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -2.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 -0.2419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 2.1655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -3.3608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 2.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2256 0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4923 2.7786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4304 -4.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4004 3.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 2.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7990 4.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 47 1 0 0 0 0 5 25 1 0 0 0 0 5 48 1 0 0 0 0 6 27 2 0 0 0 0 7 31 1 0 0 0 0 7 51 1 0 0 0 0 8 36 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 6 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 23 2 0 0 0 0 12 24 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 41 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 28 42 1 0 0 0 0 29 31 2 0 0 0 0 29 43 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 32 34 1 0 0 0 0 32 45 1 0 0 0 0 33 35 2 0 0 0 0 33 46 1 0 0 0 0 34 36 2 0 0 0 0 34 49 1 0 0 0 0 35 36 1 0 0 0 0 35 50 1 0 0 0 0 M END $$$$ XEO01334 Hydroxycitronellal -OEChem-04222009362D 32 31 0 1 0 0 0 0 0999 V2000 2.5369 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0670 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4030 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -0.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 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 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 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 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 M END $$$$ XEO01335 Hyperforin -OEChem-04222010052D 91 92 0 1 0 0 0 0 0999 V2000 9.3701 2.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7824 1.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0828 -1.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 -1.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1206 -0.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3923 0.1428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3434 -0.0225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1335 1.1087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7018 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8701 2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 -1.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6133 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 -0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8746 2.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3923 -1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3820 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -2.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 -2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1481 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 -3.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0878 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 3.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8538 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2614 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 0.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 1.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 1.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 -1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4365 -2.0946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1270 -1.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 -2.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -1.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 -0.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 -0.6369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 2.6923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4923 2.1287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -1.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -0.8341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 -1.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8570 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0720 -1.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 1.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3963 1.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -2.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5378 -2.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5378 -2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1236 -2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -2.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -2.0577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0404 0.7477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 1.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0446 -0.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 -0.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 2.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 4.1571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 3.5681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -4.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -4.5265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -3.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 -2.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1045 -3.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 -3.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4553 0.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3288 0.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2523 -0.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8720 -1.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3691 -1.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6508 -1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 59 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 1 0 0 0 7 9 1 0 0 0 0 7 14 1 1 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 6 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 11 19 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 18 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 19 24 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 26 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 58 1 0 0 0 0 24 30 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 67 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 M END $$$$ XEO01336 ICG-001 -OEChem-04222010172D 73 78 0 1 0 0 0 0 0999 V2000 4.6660 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 2.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 -2.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 4.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0067 -2.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.0278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3981 1.4722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3981 -0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 -1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9951 -3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8553 -3.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8437 -4.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 -3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7039 -5.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5872 -3.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 -4.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 -0.8778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.7822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -1.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -1.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2732 -0.6323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 0.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 0.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2732 1.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 3.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.6355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5472 -1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 4.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 -2.9576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7763 -3.6524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.6622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 5.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -3.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.8732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.6949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3032 -4.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7342 -2.4724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 5.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6968 -5.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1277 -3.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1090 -4.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 32 1 0 0 0 0 4 70 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 9 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 6 0 0 0 10 12 1 0 0 0 0 10 16 1 6 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 56 1 0 0 0 0 24 29 1 0 0 0 0 24 57 1 0 0 0 0 25 33 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 1 0 0 0 0 26 34 2 0 0 0 0 27 32 2 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 35 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END $$$$ XEO01337 ICI-199441 -OEChem-04222010102D 50 52 0 1 0 0 0 0 0999 V2000 2.0000 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7997 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6113 0.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2359 3.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1937 1.3757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2804 2.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8452 2.9546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 3.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6900 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 6.8671 4.3100 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 5.4641 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 26 1 0 0 0 0 3 13 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 11 5 1 1 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 37 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 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 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 25 26 1 0 0 0 0 25 50 1 0 0 0 0 M END $$$$ XEO01338 ICI-211965 -OEChem-04222010032D 51 54 0 1 0 0 0 0 0999 V2000 2.6910 -2.5857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 2.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -2.5857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9979 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5000 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 3.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 3.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4962 1.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4962 3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -0.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -0.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.8121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -4.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -4.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 0.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4272 3.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 4.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5829 0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5829 4.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0319 1.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0319 3.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ XEO01339 Illudin S -OEChem-04222010042D 39 41 0 1 0 0 0 0 0999 V2000 6.8616 -1.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 -0.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 2.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -2.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -1.6134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1296 -1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 0.0537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7977 0.9615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3616 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -3.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -3.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -0.5448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6716 -3.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 -2.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 1.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -1.5764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -2.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5736 -2.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -2.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 2.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 1.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 1.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 2.9794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 32 1 0 0 0 0 13 2 1 1 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 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 M END $$$$ XEO01340 Imperatorin -OEChem-04222009372D 34 36 0 0 0 0 0 0 0999 V2000 5.5301 0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.4827 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 5.5301 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -2.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -3.0173 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 7.9260 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.4619 0.0000 C 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 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -3.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8822 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO01341 Indacrinone -OEChem-04222009572D 38 40 0 1 0 0 0 0 0999 V2000 5.4641 2.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 2.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 0.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2764 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5644 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3735 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3915 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2870 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -0.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -0.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1706 1.8572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3046 1.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 -0.9295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6473 1.3405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3086 -1.8817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9579 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7886 -1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9873 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 15 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 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 14 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 19 2 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 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ XEO01342 Indirubin-3'-monoxime -OEChem-04222009292D 32 35 0 0 0 0 0 0 0999 V2000 6.2619 -1.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 0.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 0.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 2.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 1.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 3.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -2.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 11 17 2 0 0 0 0 12 15 2 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$ XEO01343 Indolo(3,2-B)carbazole -OEChem-04222010022D 30 34 0 0 0 0 0 0 0999 V2000 5.2375 1.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -1.1671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -1.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 2.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 3.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -3.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 -2.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -3.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 4.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -4.2499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -4.4219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END $$$$ XEO01344 Indomethacin phenethylamide -OEChem-04222009312D 58 61 0 0 0 0 0 0 0999 V2000 10.6350 -4.8130 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 -4.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 0.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -3.0376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -2.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -5.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3458 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9887 -5.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 3.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 5.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 4.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 5.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 -0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 0.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -2.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 -2.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -1.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 2.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 1.4736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 3.3999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1747 -2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -5.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7599 -3.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1813 -5.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 4.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 2.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 5.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 4.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 5.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 42 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 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 24 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 27 2 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 30 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 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 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END $$$$ XEO01345 Inermin -OEChem-04222010012D 33 37 0 1 0 0 0 0 0999 V2000 6.2719 -0.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -0.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -2.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 2.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 0.7379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4811 0.2379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8780 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2410 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -1.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2410 2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1471 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1471 1.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -0.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 2.3205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 1.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 0.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 -2.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 -0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -2.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 1.9541 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 9 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 7 23 1 1 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 28 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ XEO01346 Iodoacetamide -OEChem-04222009302D 9 8 0 0 0 0 0 0 0999 V2000 5.1350 -0.0600 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ XEO01348 K-7174 -OEChem-04222010162D 89 91 0 1 0 0 0 0 0999 V2000 4.5981 -8.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 6.4231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4783 8.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 8.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6260 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5622 0.5647 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9632 -1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1612 -1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4327 2.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8666 3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7372 4.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 5.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6078 6.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 5.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 7.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0472 7.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 7.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4755 8.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 9.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1011 -1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5832 -1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7443 -0.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5722 0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 -1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7001 1.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 0.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 0.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3801 -0.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.2086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4995 1.1037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4399 1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -2.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -3.2336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 2.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -4.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3700 2.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3105 3.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 3.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3555 4.9664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 6.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9077 5.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -9.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -8.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 7.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 7.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 6.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -5.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -6.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5218 7.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0938 8.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 9.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -8.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -8.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4764 8.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 9.6846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 9.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 36 1 0 0 0 0 2 31 1 0 0 0 0 2 37 1 0 0 0 0 3 32 1 0 0 0 0 3 38 1 0 0 0 0 4 33 1 0 0 0 0 4 39 1 0 0 0 0 5 34 1 0 0 0 0 5 40 1 0 0 0 0 6 35 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 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 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 20 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 21 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 22 2 0 0 0 0 20 64 1 0 0 0 0 21 23 2 0 0 0 0 21 65 1 0 0 0 0 22 24 1 0 0 0 0 22 66 1 0 0 0 0 23 25 1 0 0 0 0 23 67 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 32 1 0 0 0 0 26 68 1 0 0 0 0 27 33 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 31 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 M END $$$$ XEO01349 K075 compound -OEChem-04222010142D 20 20 0 0 0 0 0 0 0999 V2000 6.4150 1.5691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 0.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 2.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 0.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 -0.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 -1.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -2.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 -2.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO01353 Kaempferol -OEChem-04222010112D 31 33 0 0 0 0 0 0 0999 V2000 6.0682 -0.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.7354 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 11 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 10 2 0 0 0 0 5 15 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO01355 Ketoglutaric acid -OEChem-04222009242D 16 15 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 M END $$$$ XEO01356 KMUP 1 -OEChem-04222010172D 51 54 0 0 0 0 0 0 0999 V2000 9.7225 2.3932 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 1.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -3.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 1.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0761 2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0546 3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 4.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7189 4.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 4.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1432 -0.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 0.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 1.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9802 0.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 1.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 1.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -1.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -0.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 -0.4574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -2.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8016 3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9720 4.2158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 5.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -4.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -4.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 5.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 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 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END $$$$ XEO01357 Kojic acid -OEChem-04222009302D 16 16 0 0 0 0 0 0 0999 V2000 4.2690 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01358 Kolaviron -OEChem-04222010032D 67 72 0 1 0 0 0 0 0999 V2000 6.0427 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9367 1.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7068 3.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 4.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5068 -2.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 1.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2991 -0.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 0.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0427 -0.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1767 1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 1.7648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0427 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 2.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9088 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9367 3.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7068 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5748 1.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 -1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4389 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5671 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4350 0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2952 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.7107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3527 0.3226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3803 2.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3803 2.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 0.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -2.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5772 2.3782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -0.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 3.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9077 1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -0.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -2.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5647 -0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0438 -1.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8425 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6752 -1.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2929 -1.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 -1.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 20 3 1 6 0 0 0 3 54 1 0 0 0 0 4 17 2 0 0 0 0 5 23 1 0 0 0 0 5 56 1 0 0 0 0 6 26 1 0 0 0 0 6 59 1 0 0 0 0 7 24 2 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 36 1 0 0 0 0 9 62 1 0 0 0 0 10 39 1 0 0 0 0 10 63 1 0 0 0 0 11 40 1 0 0 0 0 11 64 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 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 1 0 0 0 14 21 1 1 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 1 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 23 28 2 0 0 0 0 25 32 2 0 0 0 0 26 28 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 48 1 0 0 0 0 29 35 1 0 0 0 0 30 37 1 0 0 0 0 30 49 1 0 0 0 0 31 38 2 0 0 0 0 31 50 1 0 0 0 0 32 36 1 0 0 0 0 32 51 1 0 0 0 0 33 40 1 0 0 0 0 33 52 1 0 0 0 0 34 41 2 0 0 0 0 34 53 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 37 39 2 0 0 0 0 37 57 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 60 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 M END $$$$ XEO01359 Kynurenic acid -OEChem-04222009302D 21 22 0 0 0 0 0 0 0999 V2000 4.6660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO01360 L-708714 -OEChem-04222010162D 79 85 0 1 0 0 0 0 0999 V2000 11.5181 4.5512 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 0.8507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 3.0755 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 3.0728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -1.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2053 2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 3.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 2.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 2.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8135 2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9106 -3.6701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6661 6.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2401 7.2654 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8141 8.1701 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 7.3126 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 -0.1909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8198 2.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 3.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9545 3.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9510 3.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 4.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 3.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5216 4.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0990 5.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -3.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0956 5.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 4.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -3.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 4.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 5.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -4.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 5.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 2.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -5.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9106 -4.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -6.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -6.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9106 -6.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -7.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9106 -7.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -8.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -1.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 -1.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5815 1.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 3.3545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 3.7221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3364 -0.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -1.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 -1.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5815 -0.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2151 3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9107 4.8533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6552 -2.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 6.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 4.8305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -3.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 4.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 6.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -4.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 6.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 -4.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -6.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 -6.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -7.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 -7.9801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0446 -8.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 8 43 1 0 0 0 0 8 74 1 0 0 0 0 9 43 2 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 34 2 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 29 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 34 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 36 39 2 0 0 0 0 36 43 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 39 42 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 44 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 45 73 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 47 75 1 0 0 0 0 48 50 2 0 0 0 0 48 76 1 0 0 0 0 49 51 2 0 0 0 0 49 77 1 0 0 0 0 50 51 1 0 0 0 0 50 78 1 0 0 0 0 51 79 1 0 0 0 0 M CHG 2 13 1 14 -1 M END $$$$ XEO01361 L-754394 -OEChem-04222010142D 95100 0 1 0 0 0 0 0999 V2000 7.6138 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1921 2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5393 -5.1700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 0.9031 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.9065 -0.5855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9889 0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8385 2.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9745 -3.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 1.1094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2171 0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 1.4412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2566 2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.9793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6783 -0.1280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8600 2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5743 -1.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.9327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6783 -1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5063 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2637 -2.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1742 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2506 2.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7620 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -3.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2852 -2.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 3.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6208 -3.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6423 -4.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 5.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 4.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1142 -4.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 5.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4471 -5.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1352 1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7641 0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5997 0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7132 0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8776 -0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 1.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 2.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -1.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1592 -1.3669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 0.9798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 2.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 2.7608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 1.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 -0.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1213 -1.6218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9569 -0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -0.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -2.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -2.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 2.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0311 2.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7127 0.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5882 0.3160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6356 1.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6647 1.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7121 2.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8366 2.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 0.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1761 0.3925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.4696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8711 -2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 4.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 3.4189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 5.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 4.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 6.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7305 -4.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5749 -6.1818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 1 0 0 0 1 72 1 0 0 0 0 22 2 1 6 0 0 0 2 84 1 0 0 0 0 3 20 2 0 0 0 0 4 25 2 0 0 0 0 5 43 1 0 0 0 0 5 48 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 19 8 1 6 0 0 0 8 25 1 0 0 0 0 8 70 1 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 9 71 1 0 0 0 0 10 39 1 0 0 0 0 10 43 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 6 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 15 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 16 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 18 17 1 6 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 61 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 62 1 0 0 0 0 21 29 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 23 1 0 0 0 0 22 65 1 0 0 0 0 23 27 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 27 1 0 0 0 0 24 30 2 0 0 0 0 26 31 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 39 2 0 0 0 0 30 37 1 0 0 0 0 30 73 1 0 0 0 0 31 40 2 0 0 0 0 31 41 1 0 0 0 0 32 38 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 42 2 0 0 0 0 36 86 1 0 0 0 0 37 38 2 0 0 0 0 37 85 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 40 44 1 0 0 0 0 40 89 1 0 0 0 0 41 45 2 0 0 0 0 41 90 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 44 47 2 0 0 0 0 44 91 1 0 0 0 0 45 47 1 0 0 0 0 45 92 1 0 0 0 0 46 48 2 0 0 0 0 46 94 1 0 0 0 0 47 93 1 0 0 0 0 48 95 1 0 0 0 0 M END $$$$ XEO01362 Lactacystin -OEChem-04222010152D 49 49 0 1 0 0 0 0 0999 V2000 5.7524 0.4172 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 -0.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0270 1.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4225 -2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6424 1.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -0.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1437 -0.8751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -0.2873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5257 -0.8751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9225 0.5217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8347 -1.8262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9170 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5048 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3238 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 1.1217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7634 0.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0873 -1.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 0.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -2.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 -0.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5336 0.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -2.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -3.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -2.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -0.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0064 0.8618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8692 1.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0032 1.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 -0.7485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5759 -1.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 -0.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 1.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 1.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 1.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 1.6881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 2.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.4628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 2.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 3.1368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 12 2 1 6 0 0 0 2 34 1 0 0 0 0 13 3 1 1 0 0 0 3 41 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 22 10 1 1 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 6 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 6 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 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 $$$$ XEO01365 Licochalcone A -OEChem-04222010132D 47 48 0 0 0 0 0 0 0999 V2000 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 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 4.2690 1.5000 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 5.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -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 5.1350 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 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 8.5991 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3100 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 9.4651 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.3100 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 1 11 1 0 0 0 0 1 38 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 16 2 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END $$$$ XEO01366 Linalool -OEChem-04222009352D 29 28 0 1 0 0 0 0 0999 V2000 2.5369 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 -0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 0.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO01367 Linoleic acid -OEChem-04222010102D 52 51 0 0 0 0 0 0 0999 V2000 2.5369 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END $$$$ XEO01368 Linsidomine -OEChem-04222009322D 22 23 0 0 0 0 0 0 0999 V2000 3.0878 2.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.9571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0429 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8968 -0.6307 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 2.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 2.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -2.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 6 12 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 M CHG 2 4 1 5 -1 M END $$$$ XEO01369 Lithium chloride -OEChem-04222010052D 2 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Li 0 3 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ XEO01370 Mangiferin -OEChem-04222010112D 48 51 0 1 0 0 0 0 0999 V2000 9.0564 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9320 -1.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 -0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6525 1.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7807 2.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -2.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.9758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7923 -0.4725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0602 -0.4792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7884 0.5275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9205 1.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1962 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9166 2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3925 -1.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7947 -1.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 1.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3824 1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7023 2.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3065 1.9141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4702 -2.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1960 -0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1907 0.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 3.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 0.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -3.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.1513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -3.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -3.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 12 2 1 1 0 0 0 2 38 1 0 0 0 0 13 3 1 6 0 0 0 3 39 1 0 0 0 0 15 4 1 1 0 0 0 4 40 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 24 2 0 0 0 0 10 29 1 0 0 0 0 10 47 1 0 0 0 0 11 30 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 1 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 6 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 M END $$$$ XEO01371 Memoquin -OEChem-04222010162D 102104 0 1 0 0 0 0 0999 V2000 13.2583 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 N 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 5.4641 -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 6.3301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 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 6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -5.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -8.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -7.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -6.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -7.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7723 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0123 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 8.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -10.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8144 5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 45 1 0 0 0 0 2 32 1 0 0 0 0 2 46 1 0 0 0 0 3 35 2 0 0 0 0 4 36 2 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 7 79 1 0 0 0 0 8 24 1 0 0 0 0 8 30 1 0 0 0 0 8 80 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 15 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 16 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 17 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 18 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 23 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 24 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 25 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 20 26 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 21 27 1 0 0 0 0 21 71 1 0 0 0 0 21 72 1 0 0 0 0 22 28 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 25 31 1 0 0 0 0 25 33 2 0 0 0 0 26 32 1 0 0 0 0 26 34 2 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 31 39 2 0 0 0 0 32 40 2 0 0 0 0 33 41 1 0 0 0 0 33 87 1 0 0 0 0 34 42 1 0 0 0 0 34 88 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 39 43 1 0 0 0 0 39 91 1 0 0 0 0 40 44 1 0 0 0 0 40 92 1 0 0 0 0 41 43 2 0 0 0 0 41 93 1 0 0 0 0 42 44 2 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 M END $$$$ XEO01372 Mepirodipine -OEChem-04222010062D 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 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4793 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 -2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0774 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2114 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6755 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 -0.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2628 0.3045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 0.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -1.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 -1.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 1.1021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.7299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7483 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2114 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 1.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9424 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6144 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6334 -3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4804 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2534 -2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 2.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 0.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 2.4705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2114 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9855 -1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2124 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3655 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 36 1 0 0 0 0 4 28 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 13 1 0 0 0 0 7 14 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 47 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 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 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 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 1 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 48 1 0 0 0 0 24 31 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 32 1 0 0 0 0 26 53 1 0 0 0 0 27 33 2 0 0 0 0 27 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$ XEO01373 Mequindox -OEChem-04222010052D 26 27 0 0 0 0 0 0 0999 V2000 4.6660 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5741 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ XEO01374 Methanethiosulfonate -OEChem-04222010102D 9 8 0 1 0 0 0 0 0999 V2000 3.4030 0.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO01375 Methoxydimethyltryptamines -OEChem-04222009262D 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 $$$$ XEO01376 Methyl salicylate -OEChem-04222009302D 19 19 0 0 0 0 0 0 0999 V2000 5.1350 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01377 Methylparaben -OEChem-04222009352D 19 19 0 0 0 0 0 0 0999 V2000 3.7320 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01378 Metribolone -OEChem-04222010042D 45 48 0 1 0 0 0 0 0999 V2000 9.1493 1.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.0791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 1.2257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3393 -0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -0.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.9984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -0.9507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -0.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 0.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 2.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6219 2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8414 2.7672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 1.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 1.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7153 1.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.4602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 40 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 10 1 0 0 0 0 3 12 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 6 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 1 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END $$$$ XEO01379 Mevalonic acid -OEChem-04222010052D 22 21 0 1 0 0 0 0 0999 V2000 4.6350 0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.1764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 -1.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -0.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.2735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 1.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01380 Mono-(2-ethylhexyl)phthalate -OEChem-04222009552D 42 42 0 1 0 0 0 0 0999 V2000 6.0010 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 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 7.7331 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0000 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 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 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 6.0010 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 3.4631 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 8.2891 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 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 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 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 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END $$$$ XEO01381 Morin -OEChem-04222010112D 32 34 0 0 0 0 0 0 0999 V2000 6.0682 -0.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$ XEO01383 MY-5445 -OEChem-04222009262D 38 41 0 0 0 0 0 0 0999 V2000 6.3981 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 5.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 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 22 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END $$$$ XEO01384 Myricetin -OEChem-04222010112D 33 35 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.3904 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 13 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 M END $$$$ XEO01385 N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide -OEChem-04222010082D 32 34 0 0 0 0 0 0 0999 V2000 2.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8744 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 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 10.4580 -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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 8.0622 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.1200 0.0000 H 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 10.9189 -0.9147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 -0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ XEO01386 TS-011 -OEChem-04222010162D 31 32 0 0 0 0 0 0 0999 V2000 2.0000 1.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.3926 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 2.3291 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 30 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 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO01387 Indisulam -OEChem-04222010042D 36 38 0 0 0 0 0 0 0999 V2000 9.8560 3.6876 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 0.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -3.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1289 1.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7379 0.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7489 1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 M END $$$$ XEO01388 N-3-benzylnirvanol -OEChem-04222010202D 40 42 0 1 0 0 0 0 0999 V2000 5.2820 -1.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 1.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 0.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.5973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7431 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1942 0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -3.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -3.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -3.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 2.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 3.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5780 3.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -1.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 0.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 0.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 0.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 0.2236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -1.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -3.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -3.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -4.2173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5740 1.5351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 2.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 3.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1662 3.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7069 4.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 25 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 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ XEO01389 N-3-benzylphenobarbital -OEChem-04222010042D 42 44 0 1 0 0 0 0 0999 V2000 2.8660 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 2.0670 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 2.8660 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 2.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 4.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 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 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END $$$$ XEO01390 Nadide -OEChem-04222009332D 71 75 0 1 0 0 0 0 0999 V2000 8.4752 2.2226 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 2.4007 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0400 1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8069 3.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4211 2.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 3.3135 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.7897 1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0283 -2.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5328 0.2188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5268 -3.2453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 0.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7006 2.6689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4426 1.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8337 2.1704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0343 1.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0313 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5328 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5298 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0313 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5298 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0283 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1812 3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6041 2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3512 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6535 1.1171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3737 3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6137 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4113 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8437 0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8389 -2.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2159 -3.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1468 -3.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 24 5 1 6 0 0 0 5 57 1 0 0 0 0 25 6 1 6 0 0 0 6 58 1 0 0 0 0 28 7 1 1 0 0 0 7 59 1 0 0 0 0 29 8 1 1 0 0 0 8 60 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 67 1 0 0 0 0 16 44 2 0 0 0 0 27 17 1 1 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 31 18 1 6 0 0 0 18 36 1 0 0 0 0 18 37 2 0 0 0 0 19 35 2 0 0 0 0 19 38 1 0 0 0 0 20 34 2 0 0 0 0 20 43 1 0 0 0 0 21 42 1 0 0 0 0 21 43 2 0 0 0 0 22 42 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 44 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 1 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 6 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 40 1 0 0 0 0 37 63 1 0 0 0 0 38 42 2 0 0 0 0 39 41 1 0 0 0 0 39 44 1 0 0 0 0 40 41 2 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 43 66 1 0 0 0 0 M CHG 2 14 -1 18 1 M END $$$$ XEO01391 Naringin -OEChem-04222010052D 73 77 0 1 0 0 0 0 0999 V2000 6.8671 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -3.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9790 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 4.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 3.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 3.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 4.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 18 1 1 6 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 19 4 1 1 0 0 0 4 27 1 0 0 0 0 16 5 1 1 0 0 0 5 57 1 0 0 0 0 17 6 1 6 0 0 0 6 58 1 0 0 0 0 20 7 1 1 0 0 0 7 59 1 0 0 0 0 22 8 1 1 0 0 0 8 60 1 0 0 0 0 23 9 1 6 0 0 0 9 61 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 35 2 0 0 0 0 14 41 1 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 1 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 1 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 1 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 M END $$$$ XEO01392 N-butyrylglucosamine -OEChem-04222010062D 36 36 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 26 1 0 0 0 0 10 3 1 6 0 0 0 3 27 1 0 0 0 0 12 4 1 1 0 0 0 4 28 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 14 2 0 0 0 0 8 7 1 6 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 1 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END $$$$ XEO01393 NCS-382 -OEChem-04222010142D 30 31 0 1 0 0 0 0 0999 V2000 6.0463 1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 1.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 0.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 -1.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8238 0.5274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6056 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 0.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4056 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4056 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -2.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -2.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 -2.1061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -0.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 -0.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 0.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 -2.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 1.0586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 1.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9414 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9414 0.2368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 1.6851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END $$$$ XEO01394 NCX-4040 -OEChem-04222010162D 37 38 0 0 0 0 0 0 0999 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 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 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO01395 N-formylmethionine leucyl-phenylalanine -OEChem-04222010062D 61 61 0 1 0 0 0 0 0999 V2000 8.0622 4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 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 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 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 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 26 2 0 0 0 0 10 7 1 6 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 17 8 1 6 0 0 0 8 44 1 0 0 0 0 16 9 1 6 0 0 0 9 26 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 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 M END $$$$ XEO01396 HET-0016 -OEChem-04222010092D 33 33 0 0 0 0 0 0 0999 V2000 5.4641 3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -4.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -3.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 15 2 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 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 13 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END $$$$ XEO01397 Nickel chloride -OEChem-04222009552D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END $$$$ XEO01400 NSC-674495 -OEChem-04222010052D 29 31 0 0 0 0 0 0 0999 V2000 4.6783 1.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.4387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7988 -1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01401 NSC-689534 -OEChem-04222010142D 44 46 0 0 0 0 0 0 0999 V2000 5.4641 1.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 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 8.0622 -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 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 3.1215 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 10.3312 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 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 11 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 21 2 0 0 0 0 7 22 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ XEO01403 NSC-668394 -OEChem-04222010052D 36 38 0 0 0 0 0 0 0999 V2000 4.2690 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2251 -1.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2251 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6669 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6669 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 19 22 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M END $$$$ XEO01404 NU2058 -OEChem-04222009312D 35 37 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 3.4030 -1.4400 0.0000 N 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 4.2690 -2.9400 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 2.5369 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 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 3.0600 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 3.4030 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 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 3.9399 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 4.0350 0.0000 H 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 2.5369 -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 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 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 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 18 33 1 0 0 0 0 M END $$$$ XEO01405 O(6)-benzylguanine -OEChem-04222009312D 29 31 0 0 0 0 0 0 0999 V2000 4.2690 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -1.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.7447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 0.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 -0.5459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2848 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01406 Obidoxime chloride -OEChem-04222010222D 39 38 0 0 0 0 0 0 0999 V2000 2.5000 5.4650 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 5.4650 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 9.3301 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 11.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 6.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4641 3.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.0622 10.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4082 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8067 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9407 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6592 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 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 7 15 1 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 4 1 -1 2 -1 6 1 7 1 M END $$$$ XEO01407 Ochratoxin A -OEChem-04222010052D 46 48 0 1 0 0 0 0 0999 V2000 8.9282 2.5600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6766 -1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.0808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0818 2.0737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 2.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1318 0.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7704 1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9941 1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1463 2.1199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 16 2 0 0 0 0 5 21 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 23 2 0 0 0 0 18 8 1 6 0 0 0 8 21 1 0 0 0 0 8 39 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 17 1 1 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 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 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END $$$$ XEO01408 Octyl gallate -OEChem-04222009582D 42 42 0 0 0 0 0 0 0999 V2000 5.4641 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 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 20 1 0 0 0 0 19 20 2 0 0 0 0 M END $$$$ XEO01409 Okadaic acid -OEChem-04222010062D 125131 0 1 0 0 0 0 0999 V2000 4.3107 0.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 2.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -0.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0422 7.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 8.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 4.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -5.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -6.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -7.8352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1935 -7.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9668 -8.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -9.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -0.1106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1767 1.8894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3107 1.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0427 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 6.4520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1704 5.9553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2947 3.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3677 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 5.9487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4007 1.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9101 7.9486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2986 4.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1665 4.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7704 6.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7742 7.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7781 8.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 6.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 4.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 9.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -2.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 9.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 9.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 3.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 -6.8171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4455 -4.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0388 -5.0945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8578 -3.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -7.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8022 -7.5216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0443 -5.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -8.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -8.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7967 -7.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4400 -4.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3845 -8.2261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6430 -6.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 -8.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9722 -9.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 2.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 2.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4189 -0.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4189 2.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 1.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 6.8308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 5.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 3.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 -0.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -0.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 6.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 4.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 4.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 4.3023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5229 6.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1441 5.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -2.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -1.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1529 8.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 7.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -2.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 8.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1519 7.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 7.2112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 6.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 6.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 4.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 4.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 4.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 10.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 9.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 10.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2965 10.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 9.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 10.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 4.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 3.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 5.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 -4.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -4.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -3.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -7.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 -8.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -4.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 -4.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -9.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -8.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -8.7411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 -9.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -7.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7180 -6.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4054 -6.9746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 -4.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 -3.9979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7461 -3.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 -5.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 -6.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -6.9045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -7.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 -8.5078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9666 -9.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6540 -9.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8023 -7.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7152 -8.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 14 3 1 6 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 25 4 1 1 0 0 0 25 5 1 6 0 0 0 5 39 1 0 0 0 0 6 24 1 0 0 0 0 6 96 1 0 0 0 0 7 26 1 0 0 0 0 7 99 1 0 0 0 0 41 8 1 1 0 0 0 8 43 1 0 0 0 0 41 9 1 6 0 0 0 9 46 1 0 0 0 0 10 45 1 0 0 0 0 10120 1 0 0 0 0 54 11 1 6 0 0 0 11124 1 0 0 0 0 12 57 1 0 0 0 0 12125 1 0 0 0 0 13 57 2 0 0 0 0 14 17 1 1 0 0 0 14 22 1 1 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 58 1 1 0 0 0 16 24 1 0 0 0 0 16 59 1 6 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 64 1 6 0 0 0 20 27 1 0 0 0 0 20 34 1 0 0 0 0 20 65 1 1 0 0 0 21 26 1 0 0 0 0 21 31 1 0 0 0 0 21 66 1 6 0 0 0 22 29 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 28 1 0 0 0 0 23 35 1 0 0 0 0 23 69 1 6 0 0 0 24 31 1 0 0 0 0 24 70 1 1 0 0 0 25 30 1 6 0 0 0 25 33 1 1 0 0 0 26 27 1 0 0 0 0 26 71 1 6 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 30 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 32 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 40 2 0 0 0 0 32 37 1 0 0 0 0 32 80 1 6 0 0 0 33 36 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 38 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 44 2 0 0 0 0 37 91 1 0 0 0 0 38 39 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 41 45 1 1 0 0 0 41 50 1 6 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 53 1 0 0 0 0 42100 1 6 0 0 0 43 47 1 0 0 0 0 43101 1 6 0 0 0 44102 1 0 0 0 0 45 48 1 0 0 0 0 45103 1 6 0 0 0 46 49 1 0 0 0 0 46 52 1 0 0 0 0 46104 1 1 0 0 0 47 51 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 48 49 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 50 51 2 0 0 0 0 50111 1 0 0 0 0 51 55 1 0 0 0 0 54 52 1 1 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 54 56 1 6 0 0 0 54 57 1 1 0 0 0 55117 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 56121 1 0 0 0 0 56122 1 0 0 0 0 56123 1 0 0 0 0 M END $$$$ XEO01410 Oleacein -OEChem-04222010192D 43 43 0 1 0 0 0 0 0999 V2000 6.8671 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.6550 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.6550 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 6.8671 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3450 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 3.4030 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0212 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0350 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 11 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 23 1 0 0 0 0 6 43 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 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M END $$$$ XEO01411 Oleanolic acid -OEChem-04222009372D 81 85 0 1 0 0 0 0 0999 V2000 2.5357 -2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.5410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.0478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.5410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 0.4799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7056 -1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 -0.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.0966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2188 3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2188 3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -2.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.4085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.1131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5752 2.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 1.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 0.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.0452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 2.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7593 3.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5226 4.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6783 3.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7522 3.8117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 4.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 3.1793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 1 0 0 0 1 80 1 0 0 0 0 2 31 1 0 0 0 0 2 81 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 1 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 6 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 6 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 40 1 1 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 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 1 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 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END $$$$ XEO01412 Oleic acid -OEChem-04222010062D 54 53 0 0 0 0 0 0 0999 V2000 2.5369 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 2.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5832 3.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1847 3.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9713 3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3513 4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END $$$$ XEO01413 Oleoyl-coenzyme A -OEChem-04222010142D 135137 0 1 0 0 0 0 0999 V2000 21.4481 -0.1197 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 0.2819 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 -0.9579 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 -0.7798 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -2.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -0.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -2.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -1.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 1.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 -0.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 -1.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 -2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 0.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -1.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 0.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 0.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 -1.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -5.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 -1.2403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 -0.8842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.4117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 -2.2197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 -1.7223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -3.0297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -4.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9209 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 -1.4184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2421 -0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 -1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4769 3.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6669 3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3741 4.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7697 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5296 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1842 5.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9597 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3396 0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0813 6.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0625 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2524 0.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8914 7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -3.4689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -0.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -1.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -4.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 1.6139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 0.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 -0.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 -0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -1.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 -0.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 0.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 0.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 -1.6698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -2.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -2.3339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -2.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 -1.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 0.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 -0.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 -0.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7478 3.3751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.0732 4.1026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3961 3.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0706 3.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9643 0.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1715 0.8459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4591 -0.6853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 -0.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1033 5.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7778 4.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0405 1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3660 2.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 -0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9748 -0.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4486 0.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 -1.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -1.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 4.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7804 5.6837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6888 2.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3634 1.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6872 1.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8944 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7362 -0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5291 -0.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8105 7.0663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4851 6.3387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.6284 0.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3162 -0.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 0.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 0.4898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2549 6.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3936 7.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5278 7.5972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 -1.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 0.2156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 0.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 -1.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 -1.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 65 1 0 0 0 0 1 67 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 7 74 1 0 0 0 0 8 33 1 0 0 0 0 9 76 1 0 0 0 0 10 77 1 0 0 0 0 13 88 1 0 0 0 0 14 40 1 0 0 0 0 41 16 1 6 0 0 0 16 91 1 0 0 0 0 17 93 1 0 0 0 0 19 44 2 0 0 0 0 20 63 2 0 0 0 0 21 65 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 39 1 0 0 0 0 25 37 1 0 0 0 0 25 39 2 0 0 0 0 26 37 1 0 0 0 0 26 89 1 0 0 0 0 26 90 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 92 1 0 0 0 0 28 63 1 0 0 0 0 28 66 1 0 0 0 0 28131 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 1 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 1 0 0 0 0 35 75 1 0 0 0 0 36 37 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 81 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 44 1 0 0 0 0 41 80 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 45 53 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 47 51 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 48 52 1 0 0 0 0 48100 1 0 0 0 0 48101 1 0 0 0 0 49 54 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 50 55 1 0 0 0 0 50104 1 0 0 0 0 50105 1 0 0 0 0 51 56 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 52 57 1 0 0 0 0 52108 1 0 0 0 0 52109 1 0 0 0 0 53 63 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 54 58 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55 59 1 0 0 0 0 55114 1 0 0 0 0 55115 1 0 0 0 0 56 60 1 0 0 0 0 56116 1 0 0 0 0 56117 1 0 0 0 0 57 61 1 0 0 0 0 57118 1 0 0 0 0 57119 1 0 0 0 0 58 62 1 0 0 0 0 58120 1 0 0 0 0 58121 1 0 0 0 0 59 64 1 0 0 0 0 59122 1 0 0 0 0 59123 1 0 0 0 0 60 61 2 0 0 0 0 60124 1 0 0 0 0 61125 1 0 0 0 0 62 65 1 0 0 0 0 62126 1 0 0 0 0 62127 1 0 0 0 0 64128 1 0 0 0 0 64129 1 0 0 0 0 64130 1 0 0 0 0 66 67 1 0 0 0 0 66132 1 0 0 0 0 66133 1 0 0 0 0 67134 1 0 0 0 0 67135 1 0 0 0 0 M END $$$$ XEO01414 Oleuropein -OEChem-04222010112D 70 72 0 1 0 0 0 0 0999 V2000 5.1350 -2.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2267 1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8999 2.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 2.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1095 3.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4255 4.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -3.7608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.7608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.7608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.7608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8695 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8543 1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4971 2.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4819 2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1551 3.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1247 3.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7979 4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7827 4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6711 0.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.2142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -0.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 -0.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 2.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3326 2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6423 1.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3912 1.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 3.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 3.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6940 1.9338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5445 3.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5858 4.9784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3215 2.5262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2134 5.5708 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 18 2 1 1 0 0 0 20 2 1 6 0 0 0 14 3 1 1 0 0 0 3 48 1 0 0 0 0 15 4 1 6 0 0 0 4 49 1 0 0 0 0 16 5 1 6 0 0 0 5 50 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 55 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 9 28 1 0 0 0 0 9 32 1 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 36 1 0 0 0 0 12 69 1 0 0 0 0 13 38 1 0 0 0 0 13 70 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 1 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 1 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 M END $$$$ XEO01415 Olivacine -OEChem-04222010012D 33 36 0 0 0 0 0 0 0999 V2000 4.5124 1.6120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 -1.0326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 -0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6837 -0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -1.2541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1655 1.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 1.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 2.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0156 2.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -1.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7749 -1.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2897 0.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 1.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 -1.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 -2.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6087 -2.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -0.9519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.6269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 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 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 20 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END $$$$ XEO01416 Oxadiazon -OEChem-04222009562D 40 41 0 0 0 0 0 0 0999 V2000 2.1648 -0.5784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.5784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -2.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 0.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 3.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 3.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 4.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 3.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 2.8556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 3.7216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 3.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 2.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 1.8172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -0.7684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 -2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -2.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 -3.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -2.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6709 -2.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1149 -1.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4949 -0.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 -1.0784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END $$$$ XEO01417 Oxalic acid -OEChem-04222009252D 8 7 0 0 0 0 0 0 0999 V2000 5.1350 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 M END $$$$ XEO01418 Oxidopamine -OEChem-04222009312D 23 23 0 0 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01419 Oxyquinoline -OEChem-04222009262D 18 19 0 0 0 0 0 0 0999 V2000 2.8660 -1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.3970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01420 Palmitic acid -OEChem-04222009252D 50 49 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 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 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 16.3933 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 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -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 16.7033 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0833 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 50 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 M END $$$$ XEO01421 Palmitoleic acid -OEChem-04222010062D 48 47 0 0 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 3.4030 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5000 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 12.0632 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1413 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5398 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3187 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4853 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 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 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 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 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END $$$$ XEO01422 Paraquat -OEChem-04222009542D 28 29 0 0 0 0 0 0 0999 V2000 2.8660 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 2 1 1 2 1 M END $$$$ XEO01423 PCI-5002 -OEChem-04222010192D 69 68 0 0 0 0 0 0 0999 V2000 3.3987 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.5878 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 4.2077 0.5878 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 2.5896 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 5.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -5.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 7.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -7.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 10.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -10.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 1.5388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8987 -1.5388 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8987 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 2.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 5.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -5.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 6.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -6.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 8.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -8.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 9.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -9.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 11.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -11.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 2.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -2.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -2.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 2.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -3.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 3.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 4.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 3.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -4.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -3.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 6.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 5.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -6.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 -5.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 6.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 7.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -6.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -7.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 8.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 8.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -8.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 -8.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 9.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 8.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -9.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -8.9987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 11.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 11.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 10.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -11.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -11.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -10.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 29 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 34 1 0 0 0 0 11 33 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 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 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 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M CHG 4 2 -1 3 -1 12 1 13 1 M END $$$$ XEO01424 Pelargonidin -OEChem-04222010052D 31 33 0 0 0 0 0 0 0999 V2000 6.0682 -0.6154 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.8003 1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.0046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 20 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01425 PF-429242 -OEChem-04222010192D 65 67 0 1 0 0 0 0 0999 V2000 3.7320 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6551 3.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 2.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 3.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 2.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5831 2.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 3.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 4.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 4.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 4.7702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -4.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -5.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -1.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 6 3 1 6 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 12 14 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 16 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 22 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 25 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 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 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END $$$$ XEO01426 Phencyclidine -OEChem-04222009342D 43 45 0 0 0 0 0 0 0999 V2000 5.3191 0.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -0.9067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -0.2164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 -1.6914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 0.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2940 1.8315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 2.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 2.9096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -1.2104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 1.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 8 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 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 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 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 M END $$$$ XEO01427 Phenylmethylsulfonyl fluoride -OEChem-04222009312D 18 18 0 0 0 0 0 0 0999 V2000 3.7320 1.3170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 2.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01428 Phenylsaligenin cyclic phosphate -OEChem-04222010022D 29 31 0 1 0 0 0 0 0999 V2000 5.5321 -0.8660 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 1.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 1.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.0206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1521 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01429 Phlorhizin -OEChem-04222009342D 55 57 0 1 0 0 0 0 0999 V2000 5.1350 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 0.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 1 0 0 0 3 39 1 0 0 0 0 12 4 1 6 0 0 0 4 40 1 0 0 0 0 13 5 1 6 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 51 1 0 0 0 0 8 20 2 0 0 0 0 9 23 1 0 0 0 0 9 52 1 0 0 0 0 10 31 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 1 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END $$$$ XEO01430 Phthalic acid -OEChem-04222009252D 18 18 0 0 0 0 0 0 0999 V2000 6.0010 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO01431 Pifithrin -OEChem-04222009312D 38 40 0 0 0 0 0 0 0999 V2000 4.6783 -3.1865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -2.3818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 3.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.9894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -3.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.8567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.8567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -0.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -2.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 1.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 2.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 1.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 3.1892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 3.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 3.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END $$$$ XEO01432 Piperidine -OEChem-04222009362D 17 17 0 0 0 0 0 0 0999 V2000 2.8660 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END $$$$ XEO01433 Pirinixic acid -OEChem-04222009332D 35 36 0 0 0 0 0 0 0999 V2000 6.3301 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 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 5.1350 1.3100 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 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO01434 Platelet activating factor -OEChem-04222010022D 89 88 0 1 0 0 0 0 0999 V2000 6.3301 -6.5670 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -7.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.7010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8301 -7.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.5670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2583 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -7.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -5.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 5.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 6.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.0670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7224 7.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -6.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4704 0.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8689 1.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1803 1.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7817 0.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 2.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7349 3.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9123 4.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 3.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 -2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2024 3.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6010 4.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -7.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -7.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 -1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 6.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 5.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -3.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -2.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -6.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -7.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -7.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -7.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -6.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -5.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -5.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 5.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 6.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -6.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -2.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -3.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 7.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 6.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -5.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0324 6.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 7.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4124 7.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -7.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 -7.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -6.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 -6.0300 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 6 1 0 0 0 0 1 7 2 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 31 5 1 1 0 0 0 5 34 1 0 0 0 0 8 34 2 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 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 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 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 27 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 28 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 29 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 32 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 35 1 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 M CHG 2 6 -1 9 1 M END $$$$ XEO01435 Plumbagin -OEChem-04222009372D 22 23 0 0 0 0 0 0 0999 V2000 5.4804 -1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 -2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ XEO01436 PP242 -OEChem-04222010222D 39 42 0 0 0 0 0 0 0999 V2000 5.3208 4.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 0.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -3.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 1.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -4.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 3.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 2.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -4.2966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 0.6079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8396 -4.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -4.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 -3.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -4.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -4.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 2.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 1.5772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 3.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 4.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 39 1 0 0 0 0 2 3 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 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 11 2 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 23 2 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END $$$$ XEO01437 Pregnenolone carbonitrile -OEChem-04222009392D 56 59 0 1 0 0 0 0 0999 V2000 8.5179 2.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4586 0.0493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.4507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 0.0493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 1.8046 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 2 0 0 0 0 0 0 0 0 0 10.4586 0.0493 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 8.0188 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 0.9502 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 5.9847 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 -0.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -3.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -3.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.6264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2921 1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7709 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0364 2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 23 2 1 1 0 0 0 2 56 1 0 0 0 0 3 24 3 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 6 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 1 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 6 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 1 0 0 0 9 13 1 0 0 0 0 9 21 1 1 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 24 1 6 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 20 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 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END $$$$ XEO01438 Proadifen -OEChem-04222009322D 57 58 0 0 0 0 0 0 0999 V2000 6.0000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5826 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4174 -2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 -3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4174 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -3.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -1.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 2 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END $$$$ XEO01440 Protoporphyrin IX -OEChem-04222009322D 76 80 0 0 0 0 0 0 0999 V2000 13.2317 -0.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 5.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1827 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9507 4.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -2.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -1.1486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 -1.1486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 0.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7955 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2239 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8261 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7955 -1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8596 -1.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 -3.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -3.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5912 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2574 -4.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -4.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 -2.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 -2.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5940 -2.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5136 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 3.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 2.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8502 -4.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -4.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3093 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9547 4.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9264 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1357 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2368 2.2014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 2.9952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 1.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9897 -3.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 1.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 -1.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -1.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -3.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2208 -2.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0891 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9672 -1.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1784 -0.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9691 -0.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 3.9877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 3.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1293 2.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 3.1278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 2.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3508 -5.2597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2177 -5.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3495 -4.5247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -1.6123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -2.4592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -2.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -4.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 0.5725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -6.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -5.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 -0.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -1.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7251 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8912 5.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 75 1 0 0 0 0 2 40 1 0 0 0 0 2 76 1 0 0 0 0 3 39 2 0 0 0 0 4 40 2 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 51 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 28 2 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 28 1 0 0 0 0 18 25 1 0 0 0 0 18 30 2 0 0 0 0 19 27 1 0 0 0 0 19 29 2 0 0 0 0 20 26 2 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 33 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 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 39 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 40 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 41 2 0 0 0 0 37 69 1 0 0 0 0 38 42 2 0 0 0 0 38 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END $$$$ XEO01441 Pterostilbene -OEChem-04222010122D 35 36 0 0 0 0 0 0 0999 V2000 2.0000 -3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END $$$$ XEO01442 Puag-haad -OEChem-04222010112D 30 31 0 0 0 0 0 0 0999 V2000 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 M END $$$$ XEO01443 Purpurin -OEChem-04222009352D 27 29 0 0 0 0 0 0 0999 V2000 6.4144 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$ XEO01444 Pyranoprofen -OEChem-04222009312D 32 34 0 1 0 0 0 0 0999 V2000 4.6660 -1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 0.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0680 -0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.5294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 0.9802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8123 1.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1899 2.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 0.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 32 1 0 0 0 0 3 17 2 0 0 0 0 4 14 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO01445 Pyrazolanthrone -OEChem-04222009362D 25 28 0 0 0 0 0 0 0999 V2000 4.6660 2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -1.7106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -1.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 1.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.5996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 1.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$ XEO01446 Pyrogallol -OEChem-04222009252D 15 15 0 0 0 0 0 0 0999 V2000 4.2690 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO01447 Pyrrolidine dithiocarbamic acid -OEChem-04222009592D 17 17 0 0 0 0 0 0 0999 V2000 2.0000 -1.2094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 2.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 1.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 0.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 1.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END $$$$ XEO01448 Pyruvaldehyde -OEChem-04222009252D 9 8 0 0 0 0 0 0 0999 V2000 2.8660 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO01449 Quercitrin -OEChem-04222010102D 52 55 0 1 0 0 0 0 0999 V2000 4.2690 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.4757 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 16 2 1 1 0 0 0 2 18 1 0 0 0 0 12 3 1 6 0 0 0 3 41 1 0 0 0 0 13 4 1 1 0 0 0 4 42 1 0 0 0 0 14 5 1 6 0 0 0 5 43 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 29 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 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 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 6 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 M END $$$$ XEO01450 Quinone -OEChem-04222009312D 12 12 0 0 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01452 R-116010 -OEChem-04222010162D 50 53 0 1 0 0 0 0 0999 V2000 4.6783 3.3358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 2.5311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.9330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7619 -1.7990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 -0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8497 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8007 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 2.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8819 0.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 -3.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -4.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 -3.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -2.6651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6581 0.4657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6581 -2.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 0.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3023 -0.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 3.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.3411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.7211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 8 2 1 6 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 7 3 1 1 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 21 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 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 17 1 0 0 0 0 11 33 1 0 0 0 0 12 18 2 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 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ XEO01453 Resorcinol -OEChem-04222009322D 14 14 0 0 0 0 0 0 0999 V2000 2.0000 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01454 Retinaldehyde -OEChem-04222010072D 49 49 0 0 0 0 0 0 0999 V2000 8.1962 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -4.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -4.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END $$$$ XEO01455 Rhein -OEChem-04222009372D 29 31 0 0 0 0 0 0 0999 V2000 6.4144 1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0641 -0.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 -2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -1.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 21 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$ XEO01456 Ro-21-5104 -OEChem-04222010042D 26 27 0 0 0 0 0 0 0999 V2000 2.0000 -2.0889 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 -3.0773 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -2.0658 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -1.5427 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -0.1767 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -1.9088 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 2.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 2.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 1.6119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -0.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 0.7901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$ XEO01457 Ro-41-5253 -OEChem-04222010132D 70 72 0 0 0 0 0 0 0999 V2000 9.8222 -0.4397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3121 -1.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 -1.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 1.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3121 2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 1.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9373 -0.5095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3391 0.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8526 2.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6159 3.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7716 2.8052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8455 2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9960 3.0232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 2.1737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -3.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -4.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -4.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -5.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 5.9050 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 10 1 0 0 0 0 1 11 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 34 1 0 0 0 0 5 70 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 12 39 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 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$ XEO01458 Robinetin -OEChem-04222010112D 32 34 0 0 0 0 0 0 0999 V2000 6.0682 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 2.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 19 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 21 2 0 0 0 0 16 25 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$ XEO01459 Rosavin -OEChem-04222010162D 58 60 0 1 0 0 0 0 0999 V2000 7.7331 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.0950 0.0000 C 0 0 1 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 5.1350 0.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 1.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5250 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 3.4030 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 17 2 1 6 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 12 4 1 6 0 0 0 4 44 1 0 0 0 0 13 5 1 1 0 0 0 5 45 1 0 0 0 0 15 6 1 1 0 0 0 6 22 1 0 0 0 0 14 7 1 6 0 0 0 7 46 1 0 0 0 0 18 8 1 1 0 0 0 8 47 1 0 0 0 0 19 9 1 6 0 0 0 9 48 1 0 0 0 0 20 10 1 6 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 1 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 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 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 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 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END $$$$ XEO01460 Rosmarinic acid -OEChem-04222010122D 42 43 0 1 0 0 0 0 0999 V2000 6.0010 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -6.0600 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 14 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 14 2 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 41 1 0 0 0 0 8 26 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 M END $$$$ XEO01461 RSL3 compound -OEChem-04222010082D 52 55 0 1 0 0 0 0 0999 V2000 9.6814 -1.4816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -3.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3374 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -2.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 3.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 4.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.1644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 -0.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7328 -2.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3364 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -1.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 0.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 1.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 -1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 -4.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 3.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 4.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 -0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 -2.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 -2.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -2.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.5798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -2.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 0.3221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 1.1583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1795 -2.0238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9385 -2.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 1.8686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2903 -5.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1658 -5.0587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 -4.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4093 4.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0022 5.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2256 4.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 6 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 1 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 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 19 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END $$$$ XEO01462 Rutecarpine -OEChem-04222009592D 35 39 0 0 0 0 0 0 0999 V2000 8.6480 1.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 1.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -0.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -0.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9393 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 -2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 2.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 2.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 2.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -0.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -0.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 2.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7911 0.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 -2.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3318 -1.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1881 -2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 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 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END $$$$ XEO01463 Rutin -OEChem-04222010112D 73 77 0 1 0 0 0 0 0999 V2000 6.9343 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6663 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2022 -4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2022 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3362 -4.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4702 -4.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8003 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -3.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6042 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -0.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 22 2 1 1 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 18 4 1 6 0 0 0 4 59 1 0 0 0 0 19 5 1 1 0 0 0 5 60 1 0 0 0 0 25 6 1 1 0 0 0 6 29 1 0 0 0 0 20 7 1 6 0 0 0 7 61 1 0 0 0 0 21 8 1 6 0 0 0 8 62 1 0 0 0 0 23 9 1 6 0 0 0 9 63 1 0 0 0 0 24 10 1 1 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 70 1 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 1 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 6 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 M END $$$$ XEO01464 Russian VX -OEChem-04222010042D 42 41 0 1 0 0 0 0 0999 V2000 6.3301 -0.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3170 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -1.2919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.7200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2331 0.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 1.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 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 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 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 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 M END $$$$ XEO01465 DCVAC -OEChem-04222010142D 23 22 0 1 0 0 0 0 0999 V2000 4.5981 -1.9400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 8 7 1 6 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO01466 S-adenosylmethionine -OEChem-04222009562D 49 51 0 1 0 0 0 0 0999 V2000 7.6651 1.6026 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 5.9405 0.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9053 3.9481 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1824 3.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 1.4245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9917 1.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4026 0.9272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9889 0.1171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3880 1.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1980 2.3670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0952 3.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 1.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 2.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8227 2.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 2.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 3.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 1.4664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.6381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 1.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8332 1.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 0.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 -0.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2618 1.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6131 2.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 1.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9481 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 27 1 0 0 0 0 6 27 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 26 1 0 0 0 0 24 10 1 1 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 25 1 0 0 0 0 11 26 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 27 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 M CHG 2 1 1 5 -1 M END $$$$ XEO01467 Salinomycin -OEChem-04222010102D 123127 0 1 0 0 0 0 0999 V2000 13.2013 -0.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -2.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -5.1744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -1.3084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3923 0.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 1.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8923 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5833 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -2.3084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5263 2.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2583 0.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 2.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8923 -4.3084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8434 -1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7583 -3.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0263 -3.8084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2583 1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 1.7304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1603 -4.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8923 -6.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2859 -1.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9571 -1.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2733 0.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0169 -0.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1562 -1.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5304 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 2.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 3.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 3.7054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3689 -2.9161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9704 -2.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6518 -2.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4330 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0350 -1.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9704 -4.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3689 -3.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4893 -3.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 2.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 2.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9174 -4.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9174 -5.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -0.3522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 0.3381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8503 -3.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6233 -4.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4703 -4.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0123 -5.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 3.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3554 -6.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2023 -6.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4292 -5.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -0.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.8065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 0.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 4.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 4.8381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 5.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 5.7304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 6.0404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 13 1 1 1 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 14 3 1 1 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 20 5 1 1 0 0 0 5 93 1 0 0 0 0 24 6 1 1 0 0 0 6 95 1 0 0 0 0 7 40 1 0 0 0 0 7 43 1 0 0 0 0 8 34 2 0 0 0 0 38 9 1 6 0 0 0 9117 1 0 0 0 0 10 52 1 0 0 0 0 10123 1 0 0 0 0 11 52 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 1 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 23 1 0 0 0 0 17 58 1 6 0 0 0 18 22 1 0 0 0 0 18 31 1 1 0 0 0 18 59 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 19 60 1 1 0 0 0 20 30 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 1 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 33 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 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 1 0 0 0 27 72 1 0 0 0 0 28 30 2 0 0 0 0 28 73 1 0 0 0 0 29 39 1 6 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 44 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 36 1 0 0 0 0 35 46 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 47 1 1 0 0 0 36 86 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 37 48 1 6 0 0 0 37 87 1 0 0 0 0 38 88 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 40 41 1 0 0 0 0 40 89 1 6 0 0 0 41 42 1 0 0 0 0 41 50 1 1 0 0 0 41 94 1 0 0 0 0 42 45 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 45 1 0 0 0 0 43 49 1 0 0 0 0 43 98 1 1 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 48110 1 0 0 0 0 48111 1 0 0 0 0 48112 1 0 0 0 0 49 51 1 6 0 0 0 49 52 1 0 0 0 0 49113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 50116 1 0 0 0 0 51 53 1 0 0 0 0 51118 1 0 0 0 0 51119 1 0 0 0 0 53120 1 0 0 0 0 53121 1 0 0 0 0 53122 1 0 0 0 0 M END $$$$ XEO01468 SC-560 -OEChem-04222010102D 36 38 0 0 0 0 0 0 0999 V2000 8.5100 0.0233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 3.8284 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 3.6072 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -3.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 0.6716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 2.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -2.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 0.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 -3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -0.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 2.2259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 1.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -0.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -4.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 22 2 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END $$$$ XEO01469 Schizandrol B -OEChem-04222009592D 58 61 0 1 0 0 0 0 0999 V2000 6.7303 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -2.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 -3.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 -2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -1.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 2.0706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2714 1.6879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4237 1.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6541 0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 0.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9786 2.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4237 -0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9795 -1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -0.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -3.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 1.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 2.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 1.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 1.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 3.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 3.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3921 2.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 2.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5402 2.8334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3528 3.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 -0.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 1.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 -4.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -3.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -3.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -3.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 -3.0916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -2.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -3.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 1.3892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 1.7279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 0.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 -0.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -1.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -2.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 42 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 6 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 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 43 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END $$$$ XEO01470 Scutellarein -OEChem-04222010112D 31 33 0 0 0 0 0 0 0999 V2000 6.0290 -0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -2.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -1.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 0.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -3.0354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -2.1142 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 11 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ XEO01471 Sirtinol -OEChem-04222010092D 52 55 0 1 0 0 0 0 0999 V2000 6.3301 1.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8222 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 1.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.6727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 2.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 3.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 52 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 15 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 33 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 18 2 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 22 2 0 0 0 0 13 23 1 0 0 0 0 13 36 1 0 0 0 0 14 24 2 0 0 0 0 14 37 1 0 0 0 0 15 26 2 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 29 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END $$$$ XEO01472 Sophoranone -OEChem-04222010052D 70 72 0 1 0 0 0 0 0999 V2000 6.0682 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -2.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5449 2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 3.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4543 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0090 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -0.8647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -0.1699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8614 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7084 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3563 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8844 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6444 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8204 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6674 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4404 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -1.7712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -2.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -2.8378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -2.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -2.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -1.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 21 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 5 35 1 0 0 0 0 6 10 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 22 2 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 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 M END $$$$ XEO01473 SR-11238 -OEChem-04222010162D 51 54 0 0 0 0 0 0 0999 V2000 6.4544 2.0019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 1.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 -1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 -2.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 1.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3525 0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9364 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9365 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3525 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6865 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6865 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3117 0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 0.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5616 1.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 1.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2402 2.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3959 2.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4698 2.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6203 2.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 1.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5616 -0.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 -0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6865 1.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 -0.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6865 -1.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 3.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 3.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 2.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 1.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 3.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 3.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 1.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -0.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -0.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -1.9185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 27 1 0 0 0 0 4 51 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 16 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 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 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 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$ XEO01474 Stallimycin -OEChem-04222009282D 62 64 0 0 0 0 0 0 0999 V2000 9.9067 -1.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3637 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -2.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9638 4.7195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8746 -0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 -0.2412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3714 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9624 1.4678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2357 3.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.8967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8048 3.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -3.3057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -4.3238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4204 -0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3746 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3746 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6837 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1114 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6114 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1146 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5447 2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9569 1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8746 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5447 2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8537 3.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0447 3.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2847 3.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -2.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -3.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0127 4.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0102 1.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2733 -0.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4758 -1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6114 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5003 0.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7102 2.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2546 -1.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8746 -2.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4946 -1.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -0.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9092 1.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0447 4.3311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -3.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -2.9775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 -1.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 4.0220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6950 3.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0931 2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -2.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -2.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2656 3.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5520 4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -2.7393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -4.8254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 35 2 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 8 41 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 9 32 1 0 0 0 0 10 25 1 0 0 0 0 10 31 1 0 0 0 0 10 52 1 0 0 0 0 11 29 1 0 0 0 0 11 35 1 0 0 0 0 11 58 1 0 0 0 0 12 34 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 34 2 0 0 0 0 13 62 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 35 59 1 0 0 0 0 M END $$$$ XEO01475 Stearic acid -OEChem-04222009322D 56 55 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 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 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 18.1254 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 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1288 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8608 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6579 -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 18.4354 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6623 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8154 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 56 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 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 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 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 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 M END $$$$ XEO01476 STO-609 -OEChem-04222010102D 34 38 0 0 0 0 0 0 0999 V2000 3.5134 1.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6436 0.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7718 2.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.2884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -1.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -0.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2442 2.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9677 2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -2.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7756 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9983 -1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 2.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -0.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 -0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 3.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -3.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 -1.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -3.1147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1793 1.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 34 1 0 0 0 0 3 24 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 8 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 13 21 2 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 M END $$$$ XEO01477 Sulfisomidine -OEChem-04222009322D 33 34 0 0 0 0 0 0 0999 V2000 3.0000 0.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 0.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END $$$$ XEO01478 Sulforafan -OEChem-04222009322D 21 20 0 1 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO01479 Tamarixetin -OEChem-04222010112D 35 37 0 0 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -1.8073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -0.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 -0.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 13 2 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 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 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 28 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 END $$$$ XEO01480 Teroxirone -OEChem-04222009542D 36 39 0 1 0 0 0 0 0999 V2000 7.8301 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3660 2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9906 -1.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -2.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 1.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 -1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 3.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 3.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 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 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END $$$$ XEO01481 Tetraethylammonium -OEChem-04222009322D 29 28 0 0 0 0 0 0 0999 V2000 3.7320 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01482 Tetraisopropylpyrophosphamide -OEChem-04222009322D 53 52 0 0 0 0 0 0 0999 V2000 4.5981 -0.7390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 0.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 0.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 0.5945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 2.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 1.6659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.8712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 1.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 2.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 2.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 0.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 2.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 2.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 2.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 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 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 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END $$$$ XEO01483 Thioctic acid -OEChem-04222009252D 26 26 0 1 0 0 0 0 0999 V2000 8.4813 -0.8341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -0.2463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -0.2463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7212 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 -0.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3748 0.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -0.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 0.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9165 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 1.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO01484 Thiorphan -OEChem-04222009282D 32 32 0 1 0 0 0 0 0999 V2000 5.4641 -0.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 30 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 17 2 0 0 0 0 5 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 10 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ XEO01485 Thiostrepton -OEChem-04222010182D 199208 0 1 0 0 0 0 0999 V2000 8.7500 -20.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 -25.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -32.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -14.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -27.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -26.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -38.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -16.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -14.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -45.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -33.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -20.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -16.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -38.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -30.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -38.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -40.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -9.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -8.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -44.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -50.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -24.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 -25.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -17.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -26.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -29.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -32.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -40.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -20.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -32.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -41.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -8.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -14.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -36.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -38.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -6.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -44.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -50.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -21.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5000 -24.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1667 -24.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 -26.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -28.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -26.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -28.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -30.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -28.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -24.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -22.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1250 -15.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -24.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8333 -42.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 -38.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -44.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8333 -36.3500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 -14.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -34.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -46.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -34.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -26.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -36.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 -39.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -34.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -44.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -46.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -34.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -12.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2500 -10.3500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1667 -31.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -30.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -10.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -28.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -32.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -48.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -14.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1667 -35.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2222 -39.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1667 -36.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -12.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -16.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -12.3500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 -13.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -37.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -15.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -38.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -42.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -4.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5000 -14.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -36.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -42.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -42.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -46.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -48.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -47.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 -23.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5895 -24.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -24.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -27.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9440 -26.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -26.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -29.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 -27.3595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -23.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2377 -17.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -25.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 -42.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -40.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -30.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -31.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 -30.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -43.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -32.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -37.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -42.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -22.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 -45.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -46.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 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0 0 0 0 0 0 0 0 0 0 0 9.5000 -14.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -14.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -14.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -12.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -10.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -38.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -16.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -16.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 -14.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -17.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -38.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -39.4564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 -37.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -41.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -43.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -42.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -16.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -4.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -15.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1717 -15.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8435 -13.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4444 -40.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -18.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -40.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.9504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -3.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -37.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9955 -36.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 -16.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -8.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2252 -43.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 -42.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -7.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 -9.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9278 -8.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -46.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7351 -49.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8256 -47.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -52.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -52.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 1 57 1 0 0 0 0 2 51 1 0 0 0 0 2 54 1 0 0 0 0 3 52 1 0 0 0 0 3 71 1 0 0 0 0 4 89 1 0 0 0 0 4 97 1 0 0 0 0 5104 1 0 0 0 0 5106 1 0 0 0 0 6 50 2 0 0 0 0 7 58 1 0 0 0 0 7 82 1 0 0 0 0 8 63 1 0 0 0 0 8158 1 0 0 0 0 9 64 2 0 0 0 0 10 76 1 0 0 0 0 10175 1 0 0 0 0 11 72 2 0 0 0 0 12 78 2 0 0 0 0 13 79 2 0 0 0 0 14 85 1 0 0 0 0 14181 1 0 0 0 0 15 86 1 0 0 0 0 15183 1 0 0 0 0 16 82 2 0 0 0 0 17 92 1 0 0 0 0 17188 1 0 0 0 0 18 88 2 0 0 0 0 19 94 2 0 0 0 0 20 95 2 0 0 0 0 21100 2 0 0 0 0 22109 2 0 0 0 0 23113 2 0 0 0 0 24 43 1 0 0 0 0 24 50 1 0 0 0 0 24120 1 0 0 0 0 25 44 1 0 0 0 0 25 48 2 0 0 0 0 26 47 2 0 0 0 0 26 56 1 0 0 0 0 27 49 1 0 0 0 0 27 54 2 0 0 0 0 28 53 1 0 0 0 0 28 78 1 0 0 0 0 28132 1 0 0 0 0 29 52 2 0 0 0 0 29 67 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30134 1 0 0 0 0 31 55 1 0 0 0 0 31 79 1 0 0 0 0 31135 1 0 0 0 0 32 64 1 0 0 0 0 32 81 1 0 0 0 0 32147 1 0 0 0 0 33 65 1 0 0 0 0 33 80 2 0 0 0 0 34 72 1 0 0 0 0 34 87 1 0 0 0 0 34154 1 0 0 0 0 35 77 1 0 0 0 0 35100 1 0 0 0 0 35163 1 0 0 0 0 36 89 2 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 37 94 1 0 0 0 0 37164 1 0 0 0 0 38 88 1 0 0 0 0 38107 1 0 0 0 0 38180 1 0 0 0 0 39 95 1 0 0 0 0 39105 1 0 0 0 0 39182 1 0 0 0 0 40101 1 0 0 0 0 40106 2 0 0 0 0 41109 1 0 0 0 0 41112 1 0 0 0 0 41195 1 0 0 0 0 42113 1 0 0 0 0 42198 1 0 0 0 0 42199 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 47 1 0 0 0 0 44 49 1 0 0 0 0 44115 1 0 0 0 0 45 46 1 0 0 0 0 45116 1 0 0 0 0 45117 1 0 0 0 0 46 48 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 48 52 1 0 0 0 0 49 51 2 0 0 0 0 50 53 1 0 0 0 0 51121 1 0 0 0 0 53 61 1 0 0 0 0 53122 1 0 0 0 0 54 55 1 0 0 0 0 55 58 1 0 0 0 0 55123 1 0 0 0 0 56 57 2 0 0 0 0 56 64 1 0 0 0 0 57124 1 0 0 0 0 58 68 1 0 0 0 0 58125 1 0 0 0 0 59 62 1 0 0 0 0 59 72 1 0 0 0 0 59126 1 0 0 0 0 60 63 1 0 0 0 0 60 70 1 0 0 0 0 60127 1 0 0 0 0 61128 1 0 0 0 0 61129 1 0 0 0 0 61130 1 0 0 0 0 62 66 1 0 0 0 0 62 73 1 0 0 0 0 62131 1 0 0 0 0 63 65 1 0 0 0 0 63133 1 0 0 0 0 65 69 2 0 0 0 0 66 84 1 0 0 0 0 66136 1 0 0 0 0 66137 1 0 0 0 0 67 71 2 0 0 0 0 67 88 1 0 0 0 0 68138 1 0 0 0 0 68139 1 0 0 0 0 68140 1 0 0 0 0 69 74 1 0 0 0 0 69 75 1 0 0 0 0 70 74 2 0 0 0 0 70141 1 0 0 0 0 71142 1 0 0 0 0 73143 1 0 0 0 0 73144 1 0 0 0 0 73145 1 0 0 0 0 74146 1 0 0 0 0 75 83 2 0 0 0 0 75 86 1 0 0 0 0 76 77 1 0 0 0 0 76 85 1 0 0 0 0 76 93 1 0 0 0 0 77 89 1 0 0 0 0 77148 1 0 0 0 0 78 91 1 0 0 0 0 79 90 1 0 0 0 0 80 82 1 0 0 0 0 80 83 1 0 0 0 0 81 92 1 0 0 0 0 81 95 1 0 0 0 0 81149 1 0 0 0 0 83150 1 0 0 0 0 84151 1 0 0 0 0 84152 1 0 0 0 0 84153 1 0 0 0 0 85 96 1 0 0 0 0 85155 1 0 0 0 0 86 98 1 0 0 0 0 86156 1 0 0 0 0 87 94 1 0 0 0 0 87 99 1 0 0 0 0 87157 1 0 0 0 0 90 97 2 0 0 0 0 91103 2 0 0 0 0 92102 1 0 0 0 0 92159 1 0 0 0 0 93160 1 0 0 0 0 93161 1 0 0 0 0 93162 1 0 0 0 0 96165 1 0 0 0 0 96166 1 0 0 0 0 96167 1 0 0 0 0 97168 1 0 0 0 0 98169 1 0 0 0 0 98170 1 0 0 0 0 98171 1 0 0 0 0 99172 1 0 0 0 0 99173 1 0 0 0 0 99174 1 0 0 0 0 100101 1 0 0 0 0 101104 1 0 0 0 0 101176 1 0 0 0 0 102177 1 0 0 0 0 102178 1 0 0 0 0 102179 1 0 0 0 0 103186 1 0 0 0 0 103187 1 0 0 0 0 104184 1 0 0 0 0 104185 1 0 0 0 0 105106 1 0 0 0 0 105108 2 0 0 0 0 107109 1 0 0 0 0 107110 2 0 0 0 0 108111 1 0 0 0 0 108189 1 0 0 0 0 110190 1 0 0 0 0 110191 1 0 0 0 0 111192 1 0 0 0 0 111193 1 0 0 0 0 111194 1 0 0 0 0 112113 1 0 0 0 0 112114 2 0 0 0 0 114196 1 0 0 0 0 114197 1 0 0 0 0 M END $$$$ XEO01486 Thioxolone -OEChem-04222010002D 15 16 0 0 0 0 0 0 0999 V2000 6.0812 -0.8047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01487 TO-901317 -OEChem-04222010062D 43 44 0 1 0 0 0 0 0999 V2000 4.5981 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 3.8929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 1.4840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -2.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.8840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 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 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -2.7250 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 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 39 1 0 0 0 0 28 30 2 0 0 0 0 28 40 1 0 0 0 0 29 31 2 0 0 0 0 29 41 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 M END $$$$ XEO01488 Tolserine -OEChem-04222010162D 51 54 0 1 0 0 0 0 0999 V2000 5.9706 -0.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 1.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0871 -1.4637 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.9754 0.0738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3213 -0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4754 -1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2844 -0.8773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7850 -2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7791 -2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9754 0.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0387 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6509 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5631 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 0.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9727 -0.3786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1788 -2.5398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8507 -3.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7144 -3.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3855 -2.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 -1.5513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1647 -2.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0308 -2.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2292 -1.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6286 -0.9657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8481 -0.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -1.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0647 0.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9276 1.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0615 1.2472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 1.4459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 1.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -0.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 3.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 1.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 2.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 2.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 2.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 7 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 11 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 6 0 0 0 7 27 1 6 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END $$$$ XEO01489 Toluene -OEChem-04222009252D 15 15 0 0 0 0 0 0 0999 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO01490 Trans-1,4-bis(2-chlorobenzaminomethyl)cyclohexane dihydrochloride -OEChem-04222009372D 58 58 0 0 0 0 0 0 0999 V2000 6.5991 8.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 7.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 4.6200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 8.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 N 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 4.0010 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.6200 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 3.1350 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 7.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 6.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 10.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 9.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 2.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 12.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0021 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 14 1 0 0 0 0 6 16 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 13 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 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 35 1 0 0 0 0 10 36 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 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 17 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 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 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 55 1 0 0 0 0 28 56 1 0 0 0 0 M END $$$$ XEO01491 Tributyltin -OEChem-04222010212D 56 54 0 0 0 0 0 0 0999 V2000 6.5010 3.5369 0.0000 Sn 0 4 0 0 0 0 0 0 0 0 0 0 0.0000 4.3140 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 8.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 8.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 7.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 7.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 4.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9651 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 9.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 9.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 8.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 7.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 7.8274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 8.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 6.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 6.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 6.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 6.9996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1116 2.6446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8346 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 1.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4976 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7006 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 4.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2456 1.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6551 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5021 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2751 4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 4.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 3.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 1.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2269 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 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 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 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 M RAD 1 1 2 M END $$$$ XEO01492 Trichostatin A -OEChem-04222010062D 44 44 0 1 0 0 0 0 0999 V2000 2.0000 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 0.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -5.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -5.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -4.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 5.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 44 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 1 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 M END $$$$ XEO01493 Trimedoxime -OEChem-04222010222D 40 40 0 0 0 0 0 0 0999 V2000 8.5991 5.4650 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 6.0622 11.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4641 3.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0622 10.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 5.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 5.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 9.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 39 1 0 0 0 0 3 7 1 0 0 0 0 3 40 1 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 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 20 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 3 1 -1 4 1 5 1 M END $$$$ XEO01494 Tunicamycin A -OEChem-04222010172D 120123 0 1 0 0 0 0 0999 V2000 6.6227 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 2.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -2.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -2.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -5.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -4.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -3.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 4.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -6.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 6.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 -1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 3.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -4.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 5.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.4283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8907 1.5717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4888 0.0717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7567 0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.0717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3548 -1.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3548 -0.4283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4888 -1.9283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9771 1.1650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3080 1.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8080 2.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6227 -3.4283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6227 -4.4283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7567 -4.9283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8907 -4.4283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8907 -3.4283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0246 -2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 3.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -5.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 5.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -6.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6849 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5509 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4170 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2830 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1490 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0150 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8811 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7471 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6131 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4791 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3452 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4791 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -0.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 2.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 0.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 0.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -0.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 1.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -0.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -2.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 0.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 2.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 3.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 -4.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -5.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -5.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 -2.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -2.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 1.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 -0.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -4.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4232 -2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 3.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -6.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -5.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 5.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 4.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9528 -2.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -3.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 -6.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -6.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 -5.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8189 -0.8083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2864 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0834 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9495 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1524 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0184 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6815 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8844 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7505 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5475 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4136 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6165 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4825 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2796 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1456 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3485 -0.9534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2146 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0116 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9422 -1.1183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0352 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8821 -2.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6552 -1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0991 -0.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4791 0.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8591 -0.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 28 3 1 6 0 0 0 32 3 1 6 0 0 0 23 4 1 6 0 0 0 4 77 1 0 0 0 0 5 32 1 0 0 0 0 5 36 1 0 0 0 0 25 6 1 6 0 0 0 6 78 1 0 0 0 0 27 7 1 6 0 0 0 7 79 1 0 0 0 0 29 8 1 1 0 0 0 8 80 1 0 0 0 0 30 9 1 1 0 0 0 9 81 1 0 0 0 0 34 10 1 1 0 0 0 10 86 1 0 0 0 0 35 11 1 6 0 0 0 11 87 1 0 0 0 0 12 37 1 0 0 0 0 12 91 1 0 0 0 0 13 38 2 0 0 0 0 14 39 2 0 0 0 0 15 41 2 0 0 0 0 16 44 2 0 0 0 0 26 17 1 1 0 0 0 17 38 1 0 0 0 0 17 75 1 0 0 0 0 31 18 1 6 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 33 19 1 6 0 0 0 19 41 1 0 0 0 0 19 82 1 0 0 0 0 20 39 1 0 0 0 0 20 44 1 0 0 0 0 20 88 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 6 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 22 60 1 1 0 0 0 23 27 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 31 70 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 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 1 0 0 0 36 76 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 43 1 0 0 0 0 40 42 2 0 0 0 0 40 85 1 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 42 89 1 0 0 0 0 43 46 2 0 0 0 0 43 90 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 45 94 1 0 0 0 0 46 47 1 0 0 0 0 46 95 1 0 0 0 0 47 48 1 0 0 0 0 47 96 1 0 0 0 0 47 97 1 0 0 0 0 48 49 1 0 0 0 0 48 98 1 0 0 0 0 48 99 1 0 0 0 0 49 50 1 0 0 0 0 49100 1 0 0 0 0 49101 1 0 0 0 0 50 51 1 0 0 0 0 50102 1 0 0 0 0 50103 1 0 0 0 0 51 52 1 0 0 0 0 51104 1 0 0 0 0 51105 1 0 0 0 0 52 53 1 0 0 0 0 52106 1 0 0 0 0 52107 1 0 0 0 0 53 54 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54 55 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55 56 1 0 0 0 0 55112 1 0 0 0 0 55113 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56114 1 0 0 0 0 57115 1 0 0 0 0 57116 1 0 0 0 0 57117 1 0 0 0 0 58118 1 0 0 0 0 58119 1 0 0 0 0 58120 1 0 0 0 0 M END $$$$ XEO01496 Ursolic acid -OEChem-04222009582D 81 85 0 1 0 0 0 0 0999 V2000 2.5357 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4608 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.1050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1968 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.1119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2787 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 0.9296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8228 -1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 0.4158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7288 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -1.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2945 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 2.0143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2709 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 2.5712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8467 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -3.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5987 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7173 3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.0311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0786 1.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.9776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.2873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -1.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -1.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -1.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -2.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 0.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 0.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2628 2.8864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -3.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -3.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2835 1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8817 2.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 2.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6226 1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3372 3.5783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7101 4.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0973 3.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0001 0.1233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 77 1 0 0 0 0 2 31 1 0 0 0 0 2 81 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 1 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 6 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 1 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 6 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 1 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 1 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 1 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 6 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END $$$$ XEO01497 Usnic acid -OEChem-04222009332D 41 43 0 1 0 0 0 0 0999 V2000 5.9213 1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -0.3008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4213 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1268 -0.8768 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1123 0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1123 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4487 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -1.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7720 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7335 -0.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -1.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 -1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 -1.4435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 1.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -2.0849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -2.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 -2.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8986 -2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3790 -1.2918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6454 -0.8115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 2.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 2.1922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 1.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 21 2 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END $$$$ XEO01498 Walrycin A -OEChem-04222009592D 23 24 0 0 0 0 0 0 0999 V2000 2.8660 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 0.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO01499 WAY-169916 -OEChem-04222010222D 37 39 0 0 0 0 0 0 0999 V2000 4.0000 -3.0341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.0341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 0.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 3.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -1.8389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -1.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 1.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -2.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -3.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 1.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5155 -2.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0188 2.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 2.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 0.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -4.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0188 -4.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 4.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 37 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 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 24 2 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END $$$$ XEO01500 Wogonin -OEChem-04222010112D 33 35 0 0 0 0 0 0 0999 V2000 6.0290 -0.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -1.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.9416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -2.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 0.2012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -3.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0630 -2.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -1.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.9282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 6 7 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 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01501 Zymosan -OEChem-04222009582D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 22 1 0 0 0 0 11 5 1 1 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO01502 Azaspiracid -OEChem-04222010192D 131139 0 1 0 0 0 0 0999 V2000 10.4863 4.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9318 2.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 2.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 0.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -3.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 -4.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8372 -7.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6561 -5.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8688 3.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 4.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6156 4.3648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8064 3.3831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7934 3.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 4.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2741 4.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5383 5.1114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8028 6.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 6.1817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5200 5.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1760 4.5475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0079 -2.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8504 3.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -1.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0079 -0.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8740 -2.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8100 0.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8740 -1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 2.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8823 5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6760 3.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5420 4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 2.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1989 -3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 4.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3083 7.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -4.2297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5079 -4.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1576 4.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 -2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -5.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 -4.9342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6890 -5.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 -5.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 -4.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6725 -5.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6671 -5.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2548 -6.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2494 -6.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4534 5.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 2.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6552 2.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 3.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8762 5.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9297 4.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4186 6.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 6.6971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 5.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 4.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 6.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0514 5.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2978 5.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6670 2.8249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 3.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 3.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3779 5.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -1.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8613 2.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4628 3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -0.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 -2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -1.2986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -0.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -0.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3502 6.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 6.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4144 5.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -2.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -3.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 4.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 7.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 7.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 6.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 4.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 3.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -4.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -4.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2759 4.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7663 4.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0393 5.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -3.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2769 -3.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 5.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 5.7360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 5.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -5.2081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -4.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -6.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 -6.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 -5.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3369 -4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4204 -6.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2243 -5.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4962 -4.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 -6.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4257 -6.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4538 -6.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 15 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 19 1 0 0 0 0 27 4 1 1 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 35 1 0 0 0 0 6 38 1 0 0 0 0 7 27 1 0 0 0 0 7 45 1 0 0 0 0 35 8 1 6 0 0 0 8118 1 0 0 0 0 37 9 1 6 0 0 0 9120 1 0 0 0 0 45 10 1 6 0 0 0 10 53 1 0 0 0 0 11 60 1 0 0 0 0 11131 1 0 0 0 0 12 60 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 74 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 61 1 1 0 0 0 16 17 1 0 0 0 0 16 62 1 1 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 21 1 0 0 0 0 18 65 1 6 0 0 0 19 22 1 0 0 0 0 19 25 1 1 0 0 0 20 24 1 0 0 0 0 20 36 1 6 0 0 0 20 66 1 0 0 0 0 21 23 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 23 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 43 1 6 0 0 0 23 71 1 0 0 0 0 24 26 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 39 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 6 0 0 0 26 77 1 0 0 0 0 27 31 1 0 0 0 0 27 41 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 78 1 6 0 0 0 30 33 1 0 0 0 0 30 81 1 6 0 0 0 31 33 1 0 0 0 0 31 48 1 6 0 0 0 31 82 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 83 1 1 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 38 39 1 1 0 0 0 38 42 1 0 0 0 0 38 92 1 0 0 0 0 39 51 2 0 0 0 0 40 44 1 0 0 0 0 40 49 1 6 0 0 0 40 93 1 0 0 0 0 41 46 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 44 1 0 0 0 0 42 50 1 6 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44100 1 0 0 0 0 44101 1 0 0 0 0 45 46 1 0 0 0 0 45 52 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 47106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 48109 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 52 54 2 0 0 0 0 52119 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 6 0 0 0 53121 1 0 0 0 0 54 55 1 0 0 0 0 54122 1 0 0 0 0 55123 1 0 0 0 0 55124 1 0 0 0 0 56 57 2 0 0 0 0 56125 1 0 0 0 0 57 58 1 0 0 0 0 57126 1 0 0 0 0 58 59 1 0 0 0 0 58127 1 0 0 0 0 58128 1 0 0 0 0 59 60 1 0 0 0 0 59129 1 0 0 0 0 59130 1 0 0 0 0 M END $$$$ XEO01503 Cadmium -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Cd 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO01504 Gold -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Au 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO01505 Lead -OEChem-04222010132D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Pb 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ XEO01506 Lead chloride -OEChem-04222009552D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Pb 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END $$$$ XEO01507 Lead nitrate -OEChem-04222009552D 9 6 0 0 0 0 0 0 0999 V2000 0.0000 2.2500 0.0000 Pb 0 2 0 0 0 0 0 0 0 0 0 0 2.5000 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5000 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2320 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3660 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 M CHG 7 1 2 2 -1 3 -1 4 -1 5 -1 8 1 9 1 M END $$$$ XEO01508 Mercuric chloride -OEChem-04222009552D 3 2 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END $$$$ XEO01509 Mercury -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Hg 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO01512 Zinc -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO01513 Beauvericin -OEChem-04222010092D 114117 0 1 0 0 0 0 0999 V2000 7.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7050 -0.2660 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 8.0622 -3.5000 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 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.6580 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 8.9282 -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 8.3633 -1.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7857 0.1276 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 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 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 11.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -1.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -3.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -2.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -3.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -3.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6637 0.0250 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 8.5991 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -1.4381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1436 -0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -1.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 -1.2594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -0.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1514 -1.7883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9460 -1.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9978 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3682 0.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5735 0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -3.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.6200 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 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -2.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -4.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 -3.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 1 0 0 0 13 22 1 0 0 0 0 13 58 1 0 0 0 0 14 20 1 6 0 0 0 14 23 1 0 0 0 0 14 59 1 0 0 0 0 15 21 1 6 0 0 0 15 24 1 0 0 0 0 15 60 1 0 0 0 0 16 25 1 1 0 0 0 16 29 1 0 0 0 0 16 61 1 0 0 0 0 17 26 1 1 0 0 0 17 28 1 0 0 0 0 17 62 1 0 0 0 0 18 27 1 6 0 0 0 18 30 1 0 0 0 0 18 63 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 64 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 65 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 66 1 0 0 0 0 25 40 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 41 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 42 1 0 0 0 0 27 71 1 0 0 0 0 27 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 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 40 43 2 0 0 0 0 40 44 1 0 0 0 0 41 45 2 0 0 0 0 41 46 1 0 0 0 0 42 47 2 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 43100 1 0 0 0 0 44 50 2 0 0 0 0 44101 1 0 0 0 0 45 51 1 0 0 0 0 45102 1 0 0 0 0 46 52 2 0 0 0 0 46103 1 0 0 0 0 47 53 1 0 0 0 0 47104 1 0 0 0 0 48 54 2 0 0 0 0 48105 1 0 0 0 0 49 55 2 0 0 0 0 49106 1 0 0 0 0 50 55 1 0 0 0 0 50107 1 0 0 0 0 51 56 2 0 0 0 0 51108 1 0 0 0 0 52 56 1 0 0 0 0 52109 1 0 0 0 0 53 57 2 0 0 0 0 53110 1 0 0 0 0 54 57 1 0 0 0 0 54111 1 0 0 0 0 55112 1 0 0 0 0 56113 1 0 0 0 0 57114 1 0 0 0 0 M END $$$$ XEO01514 Deoxynivalenol -OEChem-04222009572D 41 44 0 1 0 0 0 0 0999 V2000 2.2837 -0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 0.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 3.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -2.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 -1.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 -3.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 -0.1757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9908 -0.1669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6108 -1.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1310 0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3676 1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 2.1388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4398 -0.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6486 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 -2.0815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0230 -1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4636 -1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 2.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 1.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 0.0379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 2.1408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -0.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -0.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -1.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -2.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5803 -2.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -2.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 -0.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 3.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -2.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.8395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 -2.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 -2.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 13 3 1 6 0 0 0 3 36 1 0 0 0 0 16 4 1 1 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 1 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 10 13 1 0 0 0 0 10 22 1 6 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 1 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 19 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END $$$$ XEO01515 HT-2 toxin -OEChem-04222010172D 62 65 0 1 0 0 0 0 0999 V2000 2.1951 0.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 3.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 4.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -1.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -1.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3056 -1.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 1.4029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9022 1.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5222 0.5372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0423 2.3688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2789 3.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9363 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 3.7174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3512 1.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0422 0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 -0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 -0.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2943 0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2755 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 -2.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -2.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -3.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5034 -4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 -3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 3.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 3.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 1.6165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 2.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 3.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0559 1.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 0.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -0.1619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 0.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 -1.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -0.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 0.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 -1.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 1.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 4.0751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 4.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5451 -0.2608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8338 -1.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 -1.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 -2.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -3.1948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -2.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 -3.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -3.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1220 -4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -5.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 -4.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9239 -2.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7840 -2.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6134 -3.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 13 3 1 1 0 0 0 3 46 1 0 0 0 0 15 4 1 6 0 0 0 4 47 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 20 6 1 1 0 0 0 6 25 1 0 0 0 0 7 24 2 0 0 0 0 8 25 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 9 17 1 1 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 1 0 0 0 12 15 1 0 0 0 0 12 31 1 6 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 1 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 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 23 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END $$$$ XEO01516 Oligomycins -OEChem-04222010212D 130132 0 1 0 0 0 0 0999 V2000 7.1962 -2.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -6.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9033 6.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 4.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.4400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -0.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -4.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -4.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.9400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 -0.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 2.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0600 0.0000 C 0 0 3 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 5.4641 4.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 5.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 4.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 5.5600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 4.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1924 5.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -0.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.8574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -4.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -5.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -2.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -3.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -5.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -4.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -5.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 0.4984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -5.9031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -6.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -6.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -7.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 1.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 0.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 2.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 4.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 4.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 5.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2464 6.0905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 6.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 6.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 5.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 4.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 5.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 6.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 5.3443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 12 2 1 6 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 90 1 0 0 0 0 5 29 2 0 0 0 0 38 6 1 6 0 0 0 6118 1 0 0 0 0 44 7 1 1 0 0 0 7128 1 0 0 0 0 43 8 1 1 0 0 0 8129 1 0 0 0 0 47 9 1 1 0 0 0 9130 1 0 0 0 0 10 48 2 0 0 0 0 11 51 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 6 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 59 1 0 0 0 0 16 20 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 21 1 0 0 0 0 17 62 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 6 0 0 0 18 63 1 0 0 0 0 19 24 1 6 0 0 0 19 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 26 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 27 1 0 0 0 0 24 75 1 0 0 0 0 24 76 1 0 0 0 0 25 77 1 0 0 0 0 25 78 1 0 0 0 0 25 79 1 0 0 0 0 26 28 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 31 1 0 0 0 0 27 82 1 0 0 0 0 28 30 1 1 0 0 0 28 32 1 0 0 0 0 28 83 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 84 1 0 0 0 0 30 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 32 35 2 0 0 0 0 32 89 1 0 0 0 0 33 36 2 0 0 0 0 33 91 1 0 0 0 0 34 92 1 0 0 0 0 34 93 1 0 0 0 0 34 94 1 0 0 0 0 35 40 1 0 0 0 0 35 95 1 0 0 0 0 36 37 1 0 0 0 0 36 96 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 6 0 0 0 37 97 1 0 0 0 0 38 39 1 0 0 0 0 38 98 1 0 0 0 0 39 48 1 0 0 0 0 39 52 1 1 0 0 0 39 99 1 0 0 0 0 40 50 2 0 0 0 0 40100 1 0 0 0 0 41 43 1 0 0 0 0 41 48 1 0 0 0 0 41 53 1 0 0 0 0 41101 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 42105 1 0 0 0 0 43 46 1 0 0 0 0 43102 1 0 0 0 0 44 47 1 0 0 0 0 44 51 1 0 0 0 0 44 54 1 0 0 0 0 45 47 1 0 0 0 0 45 49 1 0 0 0 0 45 56 1 1 0 0 0 45107 1 0 0 0 0 46 51 1 0 0 0 0 46 55 1 1 0 0 0 46106 1 0 0 0 0 47108 1 0 0 0 0 49 50 1 0 0 0 0 49109 1 0 0 0 0 49110 1 0 0 0 0 50111 1 0 0 0 0 52112 1 0 0 0 0 52113 1 0 0 0 0 52114 1 0 0 0 0 53115 1 0 0 0 0 53116 1 0 0 0 0 53117 1 0 0 0 0 54119 1 0 0 0 0 54120 1 0 0 0 0 54121 1 0 0 0 0 55122 1 0 0 0 0 55123 1 0 0 0 0 55124 1 0 0 0 0 56125 1 0 0 0 0 56126 1 0 0 0 0 56127 1 0 0 0 0 M END $$$$ XEO01517 15,16-dihydrotanshinone I -OEChem-04222010172D 35 38 0 1 0 0 0 0 0999 V2000 7.4714 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 1.6038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5251 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0838 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 1.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3713 2.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 3.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 2.7469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -1.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -1.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -2.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -3.4191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -2.7967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 1 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 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 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END $$$$ XEO01518 5-methyltryptamine -OEChem-04222009542D 27 28 0 0 0 0 0 0 0999 V2000 5.5443 -1.7944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 0.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 1.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -0.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 2.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO01519 Allocryptopine -OEChem-04222010012D 50 53 0 1 0 0 0 0 0999 V2000 2.0000 -2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -3.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0322 2.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 0.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8139 1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 1.0722 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5518 1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 1.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8924 3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6819 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 1.6548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 0.9645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 2.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8853 -0.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -0.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 -0.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -1.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 0.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0366 -1.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4856 -0.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -3.3085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -3.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2086 2.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4257 3.4329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 3.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 0.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2200 0.7917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9898 1.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 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 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END $$$$ XEO01521 Annomontine -OEChem-04222010102D 31 34 0 0 0 0 0 0 0999 V2000 4.5274 -0.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0547 -1.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 0.6881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 2.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 1.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 -1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -2.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 2.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9235 1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5139 -3.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -3.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -2.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 1.0684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 2.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3193 1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO01522 Anthocyanins -OEChem-04222010032D 27 29 0 0 0 0 0 0 0999 V2000 4.6660 -0.2673 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 3.8000 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01523 Apocarotenal -OEChem-04222010142D 71 71 0 0 0 0 0 0 0999 V2000 11.6603 7.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.2500 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 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -8.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -8.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -7.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 -7.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -5.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -4.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -5.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -5.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 3.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 6.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3503 5.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 5.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 6.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2573 7.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 2 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 M END $$$$ XEO01524 Artemisic acid -OEChem-04222010172D 39 40 0 1 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 2.0000 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 1 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 2.8660 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4258 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 6.3981 0.3842 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 7.2622 -0.1192 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 4.5981 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 0.8243 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 4.2690 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 2.4187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0089 1.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 2.0095 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 6.9501 -0.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 -0.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5742 0.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2850 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 16 1 0 0 0 0 1 39 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 1 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 1 0 0 0 5 7 1 0 0 0 0 5 12 1 1 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 6 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END $$$$ XEO01525 Avarol -OEChem-04222010002D 53 55 0 1 0 0 0 0 0999 V2000 2.3100 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -0.7148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8100 -0.2148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6760 -1.7148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9440 -0.7148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8100 -2.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 -3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 0.1352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -1.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 -2.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -1.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -2.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 0.2989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 0.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 1.0498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 0.2527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 0.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.1882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 0.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -2.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -3.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 -2.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 -0.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -0.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.3222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -2.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 -3.2422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -3.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -3.2565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 3.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 3.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 2.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 1 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 6 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 6 0 0 0 6 8 1 0 0 0 0 6 15 1 6 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 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 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ XEO01527 Bergamottin -OEChem-04222010142D 47 49 0 0 0 0 0 0 0999 V2000 5.5301 -1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -4.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -4.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -2.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 3.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3402 1.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -1.5653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -5.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -2.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5913 3.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -0.5196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 0.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -3.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -2.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 5.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3742 4.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 2.7073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1703 3.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 18 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 13 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 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 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 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END $$$$ XEO01528 Chrysophanic acid -OEChem-04222009372D 29 31 0 0 0 0 0 0 0999 V2000 6.4144 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -1.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -1.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5082 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01529 Chrysosplenetin -OEChem-04222010112D 45 47 0 0 0 0 0 0 0999 V2000 6.3981 -0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 1.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -0.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -1.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 0.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 2.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5101 2.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 1.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 1.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -1.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 -1.1971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -1.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5522 -3.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -3.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 -2.6385 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 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 31 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 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END $$$$ XEO01531 Clove oil -OEChem-04222010182D 25 24 0 1 0 0 0 0 0999 V2000 3.0684 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 4.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 2.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 3.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 5.0460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 4.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 4.0679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9291 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 3.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 4.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 3.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 2.8513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8246 4.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 5.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 5.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 5.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 3.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 4.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 3.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 10 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 8 5 1 6 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ XEO01534 Cryptotanshinone -OEChem-04222010032D 42 45 0 1 0 0 0 0 0999 V2000 7.4714 -0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 2.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -1.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4714 1.5378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6752 -1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 2.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.2118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -1.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 0.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -0.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 0.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -3.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -3.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -3.0413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -3.2649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -2.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -2.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0838 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -1.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 0.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5158 1.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3713 2.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 3.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 2.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 1 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END $$$$ XEO01535 Cyanidin 3-O-glucoside -OEChem-04222010052D 53 56 0 1 0 0 0 0 0999 V2000 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 16 2 1 1 0 0 0 2 18 1 0 0 0 0 12 3 1 1 0 0 0 3 40 1 0 0 0 0 13 4 1 6 0 0 0 4 41 1 0 0 0 0 14 5 1 6 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 32 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 1 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 1 7 1 M END $$$$ XEO01536 Daphnetin -OEChem-04222010102D 19 20 0 0 0 0 0 0 0999 V2000 6.0290 -0.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO01537 Deguelin -OEChem-04222010022D 51 55 0 1 0 0 0 0 0999 V2000 2.9180 0.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 3.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -4.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9180 -0.1823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8001 -1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 2.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 4.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 1.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 3.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -3.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 5.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -4.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 0.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -0.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.9242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 1.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 2.5595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 -3.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.6741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 4.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 5.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 5.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 5.0664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 5.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 5.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 5.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -4.8264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -5.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -4.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -4.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -5.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -5.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 11 2 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 6 0 0 0 8 10 1 0 0 0 0 8 31 1 6 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END $$$$ XEO01540 Epicatechin gallate -OEChem-04222010022D 50 53 0 1 0 0 0 0 0999 V2000 6.0682 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 1.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 11 2 1 1 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 42 1 0 0 0 0 4 22 1 0 0 0 0 4 43 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 1 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 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 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 M END $$$$ XEO01541 Eupatorin -OEChem-04222010012D 41 43 0 0 0 0 0 0 0999 V2000 6.3580 -0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -2.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5203 -3.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 -1.8108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1266 -0.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 -0.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 2 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 16 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 17 2 0 0 0 0 16 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END $$$$ XEO01542 Gallocatechol -OEChem-04222009592D 36 38 0 1 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 2.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 2.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.3904 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 8 2 1 6 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 1 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END $$$$ XEO01543 Gambogic acid -OEChem-04222010162D 90 95 0 1 0 0 0 0 0999 V2000 11.4875 1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0776 -0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0753 -0.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0776 -3.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -0.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 -3.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2669 3.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1871 1.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8407 -0.7049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6038 -0.2643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6245 0.4995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2512 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3670 -0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3670 -1.5860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8407 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1128 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6488 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 1.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2511 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0776 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 -0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3144 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1892 1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7286 2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 -0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2690 3.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7275 2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -0.6315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6852 1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 -1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 -0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 2.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 2.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5513 2.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -3.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3716 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9776 -0.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5790 -0.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9671 -2.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 -2.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0473 0.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 0.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4071 0.9736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4445 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5685 1.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2571 0.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8711 0.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2451 1.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5699 1.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1619 0.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8197 3.6216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9841 3.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 3.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -2.7680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0144 -3.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 0.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -1.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 -0.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -0.3975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 0.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 0.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -0.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8862 3.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -2.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 -1.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 3.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 2.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8613 2.1988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0882 3.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2413 3.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -0.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -1.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -2.2994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -2.9279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 -3.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -3.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -2.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 9 2 1 1 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 26 1 0 0 0 0 6 67 1 0 0 0 0 7 33 1 0 0 0 0 7 75 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 1 0 0 0 11 16 1 0 0 0 0 11 18 1 6 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 1 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 51 1 0 0 0 0 18 24 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 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 35 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 36 2 0 0 0 0 32 66 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 6 0 0 0 35 39 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 M END $$$$ XEO01544 Gamma-valerolactone -OEChem-04222009362D 15 15 0 1 0 0 0 0 0999 V2000 3.7601 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -0.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8665 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -1.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -0.6822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 0.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 M END $$$$ XEO01545 Genipin -OEChem-04222010052D 30 31 0 1 0 0 0 0 0999 V2000 2.0000 -0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6783 0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2619 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.8706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 0.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.4746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.3172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -2.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -3.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 3.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 10 2 1 6 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 6 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 6 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO01546 Genkwanin -OEChem-04222010112D 33 35 0 0 0 0 0 0 0999 V2000 6.3981 -0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 0.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -1.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.1946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -2.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -0.6154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.0852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -2.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 9 2 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$ XEO01547 Ginsenoside -OEChem-04222010102D 84 87 0 1 0 0 0 0 0999 V2000 2.5357 -3.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1362 0.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.7766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.2766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.2766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2868 -1.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -0.2766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2787 -2.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -2.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 0.0282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -2.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -2.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.8322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1857 0.9787 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4120 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -4.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7855 3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0747 4.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4319 2.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -0.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 0.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.3842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -1.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -3.8218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -0.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -3.0176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -2.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -2.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -2.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -0.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -1.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -4.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -4.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -4.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 -3.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 2.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8826 2.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 1.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0426 0.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5977 1.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4954 1.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 2.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3715 3.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6640 4.0501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2673 4.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4854 4.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9704 2.1338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8459 2.0864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8933 2.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 74 1 0 0 0 0 2 22 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 1 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 6 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 1 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 6 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 40 1 6 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 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 21 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 27 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 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 28 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 30 2 0 0 0 0 29 78 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END $$$$ XEO01548 Glucobrassicin -OEChem-04222010082D 49 51 0 1 0 0 0 0 0999 V2000 6.0010 -0.7342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 3.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.2342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -1.2342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6718 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3611 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0623 2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6503 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 4.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3181 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0075 3.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -0.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.3168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 0.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 2.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 3.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8429 1.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 4.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9248 2.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4216 4.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 14 4 1 1 0 0 0 4 37 1 0 0 0 0 15 5 1 6 0 0 0 5 38 1 0 0 0 0 16 6 1 6 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 13 1 0 0 0 0 9 49 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 44 1 0 0 0 0 13 20 2 3 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 1 0 0 0 17 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END $$$$ XEO01551 Heliotrine -OEChem-04222010082D 49 50 0 1 0 0 0 0 0999 V2000 9.0476 -0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -0.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 2.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 -2.4826 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7907 -1.4826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7369 -1.1779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7369 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3205 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 -1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.1444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4732 2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2435 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7918 -0.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 -0.7385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -3.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2743 -3.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7814 -2.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7814 -1.5679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 -3.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 -3.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 -1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1446 -0.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 0.3971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 1.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 3.2524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 3.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 1.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 2.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 3.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 1.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 0.1484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 0.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 15 3 1 6 0 0 0 3 46 1 0 0 0 0 17 4 1 1 0 0 0 4 22 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 1 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 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 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END $$$$ XEO01552 Indioside D -OEChem-04222010212D 158166 0 1 0 0 0 0 0999 V2000 9.1562 4.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 5.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7907 7.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2881 8.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7959 5.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7959 5.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7907 7.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -6.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -10.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2829 9.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -9.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 2.1085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6303 1.6118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9678 3.0811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6342 0.6118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9561 3.1880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7701 0.1085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3647 2.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8983 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5655 3.9837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9021 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7580 -0.9331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2985 4.6465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8944 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5461 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6581 -1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 -1.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5581 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 4.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7959 5.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 -2.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -2.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7959 5.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2933 6.3845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -4.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2933 6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 7.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -6.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -4.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -5.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7907 7.2580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -4.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2933 6.3935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -7.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -6.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2933 6.3965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2881 8.1285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7907 7.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -8.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -5.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -4.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 -4.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -9.0884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -7.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7855 8.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -8.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -7.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 1.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 2.9915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 1.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8010 3.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5045 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7321 1.7823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 2.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 2.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 1.4951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 0.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6923 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2023 3.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3563 2.9131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 2.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1581 0.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7484 0.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 -0.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -1.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0975 -1.2389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 4.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 4.3185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 3.5838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3582 -0.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -0.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 6.1249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2126 5.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8864 -3.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2802 -2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -2.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -3.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2706 -3.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 5.9778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6900 4.9061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3791 5.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6733 6.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -4.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1875 5.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8765 6.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3267 7.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 7.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 6.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4791 7.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -3.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -4.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6733 6.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -6.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9849 5.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9765 8.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1023 6.7280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -9.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -5.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1075 4.9899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -9.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2616 8.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2593 9.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -9.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -7.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4159 5.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -3.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -3.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0991 7.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -5.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -6.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -7.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -4.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -10.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5913 10.3984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 2108 1 0 0 0 0 46 3 1 1 0 0 0 49 3 1 1 0 0 0 4 49 1 0 0 0 0 4 54 1 0 0 0 0 5 50 1 0 0 0 0 56 5 1 6 0 0 0 52 6 1 6 0 0 0 58 6 1 6 0 0 0 53 7 1 1 0 0 0 60 7 1 1 0 0 0 55 8 1 1 0 0 0 8127 1 0 0 0 0 9 56 1 0 0 0 0 9 63 1 0 0 0 0 10 58 1 0 0 0 0 10 67 1 0 0 0 0 11 57 1 0 0 0 0 11133 1 0 0 0 0 12 60 1 0 0 0 0 12 70 1 0 0 0 0 59 13 1 1 0 0 0 13138 1 0 0 0 0 61 14 1 1 0 0 0 14144 1 0 0 0 0 62 15 1 6 0 0 0 15145 1 0 0 0 0 64 16 1 1 0 0 0 16149 1 0 0 0 0 65 17 1 6 0 0 0 17150 1 0 0 0 0 66 18 1 1 0 0 0 18151 1 0 0 0 0 68 19 1 6 0 0 0 19154 1 0 0 0 0 69 20 1 1 0 0 0 20155 1 0 0 0 0 21 71 1 0 0 0 0 21156 1 0 0 0 0 72 22 1 6 0 0 0 22157 1 0 0 0 0 23 74 1 0 0 0 0 23158 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 36 1 1 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 75 1 6 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 76 1 6 0 0 0 27 29 1 0 0 0 0 27 37 1 0 0 0 0 27 77 1 1 0 0 0 28 30 1 0 0 0 0 28 78 1 6 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 79 1 6 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 33 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 32 35 1 0 0 0 0 32 41 1 6 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 34 42 1 1 0 0 0 35 43 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 40 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 40 2 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 43 47 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44 46 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 45 46 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 47 48 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 1 0 0 0 48111 1 0 0 0 0 49 52 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 51115 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 52 53 1 0 0 0 0 52118 1 0 0 0 0 53 55 1 0 0 0 0 53119 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 1 0 0 0 54120 1 0 0 0 0 55121 1 0 0 0 0 56 59 1 0 0 0 0 56122 1 0 0 0 0 57123 1 0 0 0 0 57124 1 0 0 0 0 58 61 1 0 0 0 0 58125 1 0 0 0 0 59 62 1 0 0 0 0 59126 1 0 0 0 0 60 65 1 0 0 0 0 60128 1 0 0 0 0 61 66 1 0 0 0 0 61129 1 0 0 0 0 62 64 1 0 0 0 0 62130 1 0 0 0 0 63 64 1 0 0 0 0 63 71 1 6 0 0 0 63131 1 0 0 0 0 64132 1 0 0 0 0 65 69 1 0 0 0 0 65134 1 0 0 0 0 66 68 1 0 0 0 0 66135 1 0 0 0 0 67 68 1 0 0 0 0 67 73 1 1 0 0 0 67136 1 0 0 0 0 68137 1 0 0 0 0 69 72 1 0 0 0 0 69139 1 0 0 0 0 70 72 1 0 0 0 0 70 74 1 1 0 0 0 70140 1 0 0 0 0 71141 1 0 0 0 0 71142 1 0 0 0 0 72143 1 0 0 0 0 73146 1 0 0 0 0 73147 1 0 0 0 0 73148 1 0 0 0 0 74152 1 0 0 0 0 74153 1 0 0 0 0 M END $$$$ XEO01553 Isoflavone -OEChem-04222010002D 27 29 0 0 0 0 0 0 0999 V2000 4.6660 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01554 Isoimperatorin -OEChem-04222009592D 34 36 0 0 0 0 0 0 0999 V2000 5.5301 0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -2.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -3.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.4827 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 4.6641 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.9480 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 7.9260 -1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.5035 0.0000 C 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 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -3.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -0.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -1.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 1.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8822 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 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 10 2 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO01555 Isopimpinellin -OEChem-04222009592D 28 30 0 0 0 0 0 0 0999 V2000 7.3424 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ XEO01557 Lemongrass oil -OEChem-04222010152D 140138 0 1 0 0 0 0 0999 V2000 10.5922 0.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 6.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 5.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0074 10.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3876 1.5648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9098 3.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6464 2.5307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0149 0.9728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.7865 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0453 2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1287 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9962 3.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0079 14.6441 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8739 15.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7400 14.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0079 13.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 15.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6060 15.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4720 14.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2758 14.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3380 15.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4720 13.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 12.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 11.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 11.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 12.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6055 9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4715 8.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 11.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 10.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 12.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 8.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3375 9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2035 8.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 13.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 12.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 10.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 7.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8734 9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0696 9.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2035 7.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 4.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 3.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 5.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8734 10.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 5.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 3.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 5.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 4.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 2.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 7.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 5.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8664 3.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4468 0.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5916 0.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3805 0.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4785 2.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0871 1.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6393 1.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2402 2.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5299 0.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9683 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7276 0.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6309 4.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0791 5.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3977 4.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2484 4.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4298 4.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 3.3537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9746 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4710 14.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2725 15.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4754 15.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3414 14.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1385 14.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3879 13.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0079 13.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 13.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 15.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6060 15.7641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7389 14.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2758 14.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6480 14.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8750 15.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0280 15.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8520 13.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4720 13.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0920 13.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 12.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 12.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 11.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 11.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 12.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0040 9.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2069 9.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0730 8.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8700 8.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 10.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 9.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 10.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 11.7204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3375 10.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 12.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 13.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 11.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 12.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 12.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 10.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 10.5304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1194 7.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 7.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3594 7.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3365 9.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3796 8.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6065 9.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7596 9.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5835 7.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2035 7.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8235 7.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 3.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 4.3163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 14.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 5.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4103 10.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 3.1137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 3.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 2.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 6.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 7.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 7.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 1.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 2.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 5.7706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 4.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 4.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 74 1 0 0 0 0 2 38 1 0 0 0 0 2127 1 0 0 0 0 3 49 1 0 0 0 0 3 54 1 0 0 0 0 4 51 1 0 0 0 0 4 56 1 0 0 0 0 5 48 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 1 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 57 1 6 0 0 0 9 11 1 0 0 0 0 9 58 1 0 0 0 0 10 12 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 21 1 0 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 19 82 1 0 0 0 0 20 23 2 0 0 0 0 20 83 1 0 0 0 0 21 22 2 0 0 0 0 21 84 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 85 1 0 0 0 0 23 86 1 0 0 0 0 24 87 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 25 90 1 0 0 0 0 25 91 1 0 0 0 0 25 92 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 93 1 0 0 0 0 26 94 1 0 0 0 0 27 29 1 0 0 0 0 27 95 1 0 0 0 0 27 96 1 0 0 0 0 28 33 1 0 0 0 0 28 34 2 0 0 0 0 29 32 2 0 0 0 0 29 97 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 98 1 0 0 0 0 30 99 1 0 0 0 0 31 36 1 0 0 0 0 31100 1 0 0 0 0 31101 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 33102 1 0 0 0 0 33103 1 0 0 0 0 33104 1 0 0 0 0 34 38 1 0 0 0 0 34105 1 0 0 0 0 35 41 1 0 0 0 0 35 42 2 0 0 0 0 36 37 2 0 0 0 0 36106 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 39109 1 0 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 40112 1 0 0 0 0 40113 1 0 0 0 0 40114 1 0 0 0 0 41115 1 0 0 0 0 41116 1 0 0 0 0 41117 1 0 0 0 0 42 48 1 0 0 0 0 42118 1 0 0 0 0 43119 1 0 0 0 0 43120 1 0 0 0 0 43121 1 0 0 0 0 44122 1 0 0 0 0 44123 1 0 0 0 0 44124 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 45 50 1 0 0 0 0 46 53 1 0 0 0 0 46125 1 0 0 0 0 46126 1 0 0 0 0 47 49 1 0 0 0 0 47128 1 0 0 0 0 48129 1 0 0 0 0 49 51 2 0 0 0 0 50 52 2 0 0 0 0 50130 1 0 0 0 0 51 52 1 0 0 0 0 52131 1 0 0 0 0 53 55 2 0 0 0 0 53132 1 0 0 0 0 54133 1 0 0 0 0 54134 1 0 0 0 0 54135 1 0 0 0 0 55136 1 0 0 0 0 55137 1 0 0 0 0 56138 1 0 0 0 0 56139 1 0 0 0 0 56140 1 0 0 0 0 M END $$$$ XEO01558 Ligustilide -OEChem-04222010132D 28 29 0 0 0 0 0 0 0999 V2000 5.2619 -0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -2.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.6603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 1.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 2.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 2.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 1.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 2.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 3.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01559 Limonene -OEChem-04222009552D 26 26 0 1 0 0 0 0 0999 V2000 2.8660 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ XEO01560 Limonin -OEChem-04222010042D 64 70 0 1 0 0 0 0 0999 V2000 5.4275 -1.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 1.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1221 -2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 2.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 -2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -3.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 3.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5529 -0.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 -1.2688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4720 -0.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4720 0.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5780 0.7659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2040 -0.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3220 -2.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6720 0.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3380 0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 1.7798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5780 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 -1.2756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1221 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0701 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 -2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 -0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0672 0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8924 -1.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0429 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -0.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -3.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -0.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7366 1.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 1.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8146 0.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4161 0.8138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 2.4919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -0.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -1.3733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6539 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 -2.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -2.4314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 -1.5845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 0.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 0.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -0.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6070 0.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 0.2682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 3.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 2.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 1.9321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 1.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 0.6352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -0.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.2032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6017 0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0283 -1.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2885 1.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 6 26 2 0 0 0 0 7 31 2 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 14 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 6 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 1 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 6 0 0 0 14 26 1 0 0 0 0 14 36 1 6 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 6 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 6 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 6 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 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 27 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END $$$$ XEO01561 Malvidin -OEChem-04222010032D 39 41 0 0 0 0 0 0 0999 V2000 6.0682 -0.1754 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 7.8003 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -3.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.4446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -2.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0184 1.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 1.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7784 1.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -3.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 -3.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 22 29 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01562 Malvidin-3-glucoside -OEChem-04222010062D 60 63 0 1 0 0 0 0 0999 V2000 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8172 1.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5772 1.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0212 -3.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 -2.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 17 2 1 1 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 3 43 1 0 0 0 0 14 4 1 6 0 0 0 4 44 1 0 0 0 0 15 5 1 6 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 31 1 0 0 0 0 9 34 1 0 0 0 0 10 32 1 0 0 0 0 10 35 1 0 0 0 0 11 30 1 0 0 0 0 11 53 1 0 0 0 0 12 33 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 1 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 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 27 31 2 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 29 30 2 0 0 0 0 29 51 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 7 1 M END $$$$ XEO01563 Methyleugenol -OEChem-04222009352D 27 27 0 0 0 0 0 0 0999 V2000 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO01564 Mitragynine -OEChem-04222010092D 59 62 0 1 0 0 0 0 0999 V2000 3.6526 2.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2080 -3.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -2.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5747 -1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 0.7001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5124 -0.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -0.0430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3170 -0.4889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6200 -1.2630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6028 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2959 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9253 -2.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9622 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9027 -2.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 3.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1854 -3.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 -0.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 -1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -1.1169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -1.6579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 0.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 1.7374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.2708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 2.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 2.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0659 -1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8230 -1.0195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -1.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4245 -0.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3752 0.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4998 0.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 -3.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 2.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 4.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 4.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 3.1809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0541 -4.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7913 -3.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3166 -2.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -3.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 -3.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 -3.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 7 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 19 1 0 0 0 0 6 43 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 6 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 1 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 1 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 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 15 1 0 0 0 0 14 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 24 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 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 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 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END $$$$ XEO01566 Nobiletin -OEChem-04222010002D 51 53 0 0 0 0 0 0 0999 V2000 6.3580 -0.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -2.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8487 -3.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -2.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 -3.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 -3.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 -2.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 -1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1266 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 -0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END $$$$ XEO01567 Notoginsenoside R1 -OEChem-04222010052D 145151 0 1 0 0 0 0 0999 V2000 9.4479 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5483 3.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 4.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0929 -0.7646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 5.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7159 -4.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 2.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9838 -3.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 3.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 5.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 -2.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 -5.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 7.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 -4.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 -6.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -7.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 0.7703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6919 1.2669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4240 1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3359 0.7703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6881 2.2669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3480 -0.2713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5478 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4201 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 2.5680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5522 2.7702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7469 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -0.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2855 -0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2606 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3244 1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2230 -0.2713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4264 3.5173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2105 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7855 -1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7855 -1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 3.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 3.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 -2.2956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2746 2.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 4.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5819 -3.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7159 -3.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4678 3.9222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8498 -2.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3253 1.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -3.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4885 4.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8391 5.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1742 5.0740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9838 -1.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -4.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5248 6.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3139 -5.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1735 0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3139 -6.2956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5819 -6.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 -6.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1551 1.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5949 3.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3480 -1.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9383 -0.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 -0.8525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0311 2.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 2.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 2.6966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0140 3.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 0.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9854 -1.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 1.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 1.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8506 1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5233 -0.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3965 -0.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 0.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 0.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9443 1.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 2.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7044 1.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7570 0.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8225 0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4128 1.3997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2486 -1.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0955 -2.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3224 -1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 -2.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3224 -1.9934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0841 4.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 3.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 3.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 3.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 4.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 4.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1188 -2.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6274 -0.4505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 1.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 2.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 4.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 -3.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -4.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 3.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 -1.6756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 2.3216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -2.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 4.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 6.2839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 5.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 -1.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 -1.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -4.4856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1789 -5.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 2.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9838 -4.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 7.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 6.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 3.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8509 -5.6056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 1.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 0.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -0.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 -0.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 0.7282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -1.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3139 -6.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9713 -6.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -6.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -7.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 8.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7169 -5.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 -7.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -8.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30 1 1 1 0 0 0 44 1 1 1 0 0 0 28 2 1 6 0 0 0 2100 1 0 0 0 0 38 3 1 6 0 0 0 46 3 1 1 0 0 0 37 4 1 6 0 0 0 4107 1 0 0 0 0 5 44 1 0 0 0 0 5 50 1 0 0 0 0 6 46 1 0 0 0 0 6 54 1 0 0 0 0 47 7 1 6 0 0 0 58 7 1 1 0 0 0 48 8 1 1 0 0 0 8123 1 0 0 0 0 49 9 1 6 0 0 0 9124 1 0 0 0 0 52 10 1 6 0 0 0 10125 1 0 0 0 0 53 11 1 1 0 0 0 11128 1 0 0 0 0 55 12 1 6 0 0 0 12136 1 0 0 0 0 13 56 1 0 0 0 0 13137 1 0 0 0 0 14 58 1 0 0 0 0 14 64 1 0 0 0 0 15 59 1 0 0 0 0 15142 1 0 0 0 0 60 16 1 6 0 0 0 16143 1 0 0 0 0 63 17 1 1 0 0 0 17144 1 0 0 0 0 65 18 1 6 0 0 0 18145 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 6 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 20 35 1 1 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 66 1 1 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 22 36 1 6 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 67 1 6 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 68 1 1 0 0 0 25 30 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 32 1 0 0 0 0 27 38 1 0 0 0 0 27 73 1 1 0 0 0 28 74 1 0 0 0 0 29 32 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 31 37 1 0 0 0 0 31 40 1 0 0 0 0 31 41 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 39 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 39 1 0 0 0 0 37 91 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42 45 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 44 47 1 0 0 0 0 44106 1 0 0 0 0 45 51 1 0 0 0 0 45108 1 0 0 0 0 45109 1 0 0 0 0 46 49 1 0 0 0 0 46110 1 0 0 0 0 47 48 1 0 0 0 0 47111 1 0 0 0 0 48 52 1 0 0 0 0 48112 1 0 0 0 0 49 53 1 0 0 0 0 49113 1 0 0 0 0 50 52 1 0 0 0 0 50 56 1 1 0 0 0 50114 1 0 0 0 0 51 57 2 0 0 0 0 51115 1 0 0 0 0 52116 1 0 0 0 0 53 55 1 0 0 0 0 53117 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 1 0 0 0 54118 1 0 0 0 0 55119 1 0 0 0 0 56120 1 0 0 0 0 56121 1 0 0 0 0 57 61 1 0 0 0 0 57 62 1 0 0 0 0 58 60 1 0 0 0 0 58122 1 0 0 0 0 59126 1 0 0 0 0 59127 1 0 0 0 0 60 63 1 0 0 0 0 60129 1 0 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 63 65 1 0 0 0 0 63138 1 0 0 0 0 64 65 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 65141 1 0 0 0 0 M END $$$$ XEO01568 Obacunone -OEChem-04222010022D 63 68 0 1 0 0 0 0 0999 V2000 5.6604 -1.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -2.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 -2.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 -3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2758 0.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 -1.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7049 -0.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4369 -0.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7049 0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5548 -2.0550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8109 1.0212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4369 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3469 -1.0203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9049 0.5074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8109 -1.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3029 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2071 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 2.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1253 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7858 -0.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 0.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1214 -2.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 0.3789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 1.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8868 -1.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8181 -1.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6650 -2.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -1.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -0.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -1.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 -0.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8399 0.2965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 0.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 0.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 1.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 2.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 2.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 0.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -0.6058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -0.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 3.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2612 -1.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8346 0.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 -0.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 22 2 0 0 0 0 6 31 1 0 0 0 0 6 33 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 1 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 6 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 6 0 0 0 12 22 1 0 0 0 0 12 35 1 6 0 0 0 13 17 1 0 0 0 0 13 24 1 1 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 26 1 6 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 6 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 M END $$$$ XEO01570 Osajin -OEChem-04222010012D 54 57 0 0 0 0 0 0 0999 V2000 10.4366 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 1.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 -1.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -1.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5266 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5266 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5425 2.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7945 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6605 -0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9479 3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4446 2.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3926 -1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2586 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 -1.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2586 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1246 -1.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -1.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5401 3.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 2.6390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4837 2.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2600 3.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4122 3.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4422 1.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0646 2.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4470 2.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0032 -0.8139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6046 -0.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8556 -2.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 1.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1975 -2.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 -2.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6386 -3.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2586 -3.8263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8786 -3.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4346 -2.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6616 -1.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8146 -1.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -2.8537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 -0.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 54 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 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 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 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 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 M END $$$$ XEO01571 Peppermint oil -OEChem-04222010152D 177179 0 1 0 0 0 0 0999 V2000 14.6583 1.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 10.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 14.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2295 8.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1863 16.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0725 1.1455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.4994 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2315 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4994 3.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2315 3.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0725 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.8852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 5.3852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2690 3.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.8852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6723 10.2964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 9.7964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5383 9.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6723 8.2964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8063 8.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5383 8.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6723 11.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6723 7.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5383 11.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 11.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 14.1245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6958 13.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 12.1245 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6958 12.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 15.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 12.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 13.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 11.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 15.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 15.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5512 8.5089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.5512 9.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4172 8.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4172 10.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2833 9.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2833 8.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6852 8.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2295 9.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8131 9.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9184 14.9728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.7844 15.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5402 10.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0524 15.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7844 16.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9184 16.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0524 16.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9184 13.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9184 17.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7844 18.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0524 18.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3098 1.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8888 2.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2873 1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4435 1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8420 2.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9270 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8038 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8285 4.1626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2873 3.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8888 3.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8420 3.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4435 3.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0725 0.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6925 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0725 1.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9854 4.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3654 5.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7454 4.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.6952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 3.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2093 10.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 5.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 2.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 2.9102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 10.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 9.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 10.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1354 7.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 8.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5942 8.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 8.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 8.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1354 10.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 2.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 3.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 4.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 6.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 6.3852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0523 7.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6723 6.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2923 7.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8483 11.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0753 12.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2283 12.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1163 12.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2694 12.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 11.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 9.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 14.4345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 13.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 14.2071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 11.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 12.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 12.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 7.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 7.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 14.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 12.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 12.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 11.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 10.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 11.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 15.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 15.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 16.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 16.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 15.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 15.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5512 7.8889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3392 10.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9406 9.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0187 7.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8158 7.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8158 10.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0187 10.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3752 8.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1483 7.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9952 7.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4331 9.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4553 14.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9965 14.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3950 15.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1295 10.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7328 11.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9508 10.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4418 15.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8403 14.8902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3950 16.3651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9965 17.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2984 13.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9184 13.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5384 13.9728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0944 17.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3214 18.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4744 19.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3624 19.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5154 18.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7424 17.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 38 1 0 0 0 0 3 26 1 0 0 0 0 3126 1 0 0 0 0 4 38 2 0 0 0 0 5 46 2 0 0 0 0 6 55 1 0 0 0 0 6 58 1 0 0 0 0 7 65 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 70 1 0 0 0 0 10 14 1 0 0 0 0 10 71 1 0 0 0 0 10 72 1 0 0 0 0 11 15 1 0 0 0 0 11 73 1 0 0 0 0 11 74 1 0 0 0 0 12 75 1 0 0 0 0 12 76 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 77 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 80 1 0 0 0 0 15 81 1 0 0 0 0 16 82 1 0 0 0 0 16 83 1 0 0 0 0 16 84 1 0 0 0 0 17 85 1 0 0 0 0 17 86 1 0 0 0 0 17 87 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 88 1 0 0 0 0 19 23 1 0 0 0 0 19 89 1 0 0 0 0 20 24 1 0 0 0 0 20 90 1 0 0 0 0 20 91 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 21 92 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 22 93 1 0 0 0 0 23 94 1 0 0 0 0 23 95 1 0 0 0 0 24 96 1 0 0 0 0 24 97 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 25 98 1 0 0 0 0 26 29 1 0 0 0 0 26 99 1 0 0 0 0 27 30 1 0 0 0 0 27100 1 0 0 0 0 27101 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 28102 1 0 0 0 0 29103 1 0 0 0 0 29104 1 0 0 0 0 30105 1 0 0 0 0 30106 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31107 1 0 0 0 0 32108 1 0 0 0 0 32109 1 0 0 0 0 32110 1 0 0 0 0 33111 1 0 0 0 0 33112 1 0 0 0 0 33113 1 0 0 0 0 34114 1 0 0 0 0 34115 1 0 0 0 0 34116 1 0 0 0 0 35117 1 0 0 0 0 35118 1 0 0 0 0 35119 1 0 0 0 0 36120 1 0 0 0 0 36121 1 0 0 0 0 36122 1 0 0 0 0 37123 1 0 0 0 0 37124 1 0 0 0 0 37125 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 39 46 1 0 0 0 0 39127 1 0 0 0 0 40 42 1 0 0 0 0 40128 1 0 0 0 0 40129 1 0 0 0 0 41 42 1 0 0 0 0 41 45 1 0 0 0 0 41 47 1 0 0 0 0 41130 1 0 0 0 0 42131 1 0 0 0 0 42132 1 0 0 0 0 43133 1 0 0 0 0 43134 1 0 0 0 0 43135 1 0 0 0 0 44 48 1 0 0 0 0 44 49 1 0 0 0 0 44136 1 0 0 0 0 45 46 1 0 0 0 0 45137 1 0 0 0 0 45138 1 0 0 0 0 47139 1 0 0 0 0 47140 1 0 0 0 0 47141 1 0 0 0 0 48142 1 0 0 0 0 48143 1 0 0 0 0 48144 1 0 0 0 0 49145 1 0 0 0 0 49146 1 0 0 0 0 49147 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 56 1 0 0 0 0 50148 1 0 0 0 0 51 53 1 0 0 0 0 51149 1 0 0 0 0 51150 1 0 0 0 0 52 55 1 0 0 0 0 52151 1 0 0 0 0 52152 1 0 0 0 0 53 54 1 0 0 0 0 53153 1 0 0 0 0 53154 1 0 0 0 0 54 55 2 0 0 0 0 54 57 1 0 0 0 0 56155 1 0 0 0 0 56156 1 0 0 0 0 56157 1 0 0 0 0 57 58 2 0 0 0 0 57 61 1 0 0 0 0 58158 1 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 59 66 1 0 0 0 0 59159 1 0 0 0 0 60 63 1 0 0 0 0 60160 1 0 0 0 0 60161 1 0 0 0 0 61162 1 0 0 0 0 61163 1 0 0 0 0 61164 1 0 0 0 0 62 65 1 0 0 0 0 62165 1 0 0 0 0 62166 1 0 0 0 0 63 64 1 0 0 0 0 63167 1 0 0 0 0 63168 1 0 0 0 0 64 65 1 0 0 0 0 64 67 2 0 0 0 0 66169 1 0 0 0 0 66170 1 0 0 0 0 66171 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 68172 1 0 0 0 0 68173 1 0 0 0 0 68174 1 0 0 0 0 69175 1 0 0 0 0 69176 1 0 0 0 0 69177 1 0 0 0 0 M END $$$$ XEO01572 Physcione -OEChem-04222009382D 33 35 0 0 0 0 0 0 0999 V2000 3.7817 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0602 -1.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -1.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4663 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6203 -0.1648 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 11 2 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END $$$$ XEO01573 Pinostilbene -OEChem-04222010142D 32 33 0 0 0 0 0 0 0999 V2000 2.0000 -3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 M END $$$$ XEO01577 Polydatin -OEChem-04222010122D 50 52 0 1 0 0 0 0 0999 V2000 5.4641 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -3.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.6550 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 8.0622 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8450 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 5.4641 1.3450 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 4.5981 2.8450 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 4.5981 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.0350 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 8.9282 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.9650 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 9 2 1 1 0 0 0 2 36 1 0 0 0 0 10 3 1 6 0 0 0 3 37 1 0 0 0 0 13 4 1 1 0 0 0 4 15 1 0 0 0 0 12 5 1 6 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 50 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 11 14 1 1 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 M END $$$$ XEO01579 Guggulsterone -OEChem-04222010142D 51 54 0 1 0 0 0 0 0999 V2000 9.9229 0.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 -0.4507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.2959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 1.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 0.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -2.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 -1.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0883 -1.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 -1.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -2.9959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 0.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0131 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7731 1.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.6624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -1.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 2.9629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5681 3.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5207 2.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 1 0 0 0 4 7 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 11 1 0 0 0 0 5 26 1 6 0 0 0 6 9 1 0 0 0 0 6 14 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 17 1 1 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 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 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END $$$$ XEO01581 Protopine -OEChem-04222009322D 45 49 0 1 0 0 0 0 0999 V2000 4.5732 -3.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -4.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 4.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 3.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.2548 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6501 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -2.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 3.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -4.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 4.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -1.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -1.1472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -0.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 1.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 0.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -0.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 0.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 0.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 1.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -3.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -5.0415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -4.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 5.0405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 4.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END $$$$ XEO01582 Pyrrolizidine alkaloid -OEChem-04222010042D 38 39 0 1 0 0 0 0 0999 V2000 8.0694 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -0.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 -2.5061 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8126 -1.5061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7588 -1.2013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7588 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 -0.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3213 -0.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5077 -3.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8032 -2.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8032 -1.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -2.0061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 -0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 0.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6761 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2655 0.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 2.6616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 2.8863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 1.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 2.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 3.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 3.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 1 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 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 M END $$$$ XEO01583 Safrole -OEChem-04222009322D 22 23 0 0 0 0 0 0 0999 V2000 7.2764 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO01585 Senecionine -OEChem-04222010112D 49 51 0 1 0 0 0 0 0999 V2000 4.5787 0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 -2.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 -1.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 2.6299 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4255 1.6522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5787 1.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8842 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 1.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 2.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9692 2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -1.2808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2721 -1.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5787 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1188 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 0.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 1.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 3.4561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 3.1553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 3.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 3.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5892 2.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 0.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 -0.3969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -2.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -0.2808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -2.0384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 -2.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 -2.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 16 3 1 6 0 0 0 3 45 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 1 0 0 0 8 9 1 0 0 0 0 8 26 1 1 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 1 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 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 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END $$$$ XEO01586 Serpentine hydroxide -OEChem-04222010002D 46 50 0 1 0 0 0 0 0999 V2000 9.7248 -0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 2.1163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 0.9273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6200 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9875 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 0.7181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2962 1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9393 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 1.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8784 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9893 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5076 1.0594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4516 1.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5766 1.8784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1881 -1.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 3.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 3.8649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 1 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 6 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 6 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 17 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 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 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 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END $$$$ XEO01587 Shikonin -OEChem-04222010072D 37 38 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 7.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9446 -2.0346 0.0000 O 0 0 0 0 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 8.9446 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 -0.5000 0.0000 C 0 0 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 8.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 1.0347 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 9.8622 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.5208 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 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4779 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4779 2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END $$$$ XEO01588 Shogaol -OEChem-04222010122D 44 44 0 0 0 0 0 0 0999 V2000 4.2690 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.7500 0.0000 O 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 8.5991 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.2500 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 6.8671 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -2.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 41 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 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END $$$$ XEO01589 Solanidine -OEChem-04222009592D 72 77 0 1 0 0 0 0 0999 V2000 10.1703 3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -1.7242 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8304 0.5106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0934 -0.1565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6964 0.0106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4985 -1.0643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5625 0.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4872 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.2632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5625 1.5106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8304 1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -1.2301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6964 2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 2.0452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9644 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -1.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 -3.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4313 3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 2.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 3.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3063 3.1516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8953 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 0.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 -0.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -1.8412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 -0.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -1.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -1.0273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 1.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 2.0932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 1.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -0.7258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 2.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2979 2.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 1.3206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 0.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -0.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -0.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -1.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -1.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -3.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -2.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 0.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 0.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 0.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -3.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2088 3.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 3.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -2.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 3.0779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0472 2.8444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.9992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5153 1.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 2.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 4.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 4.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3027 3.7716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -4.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -4.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 -4.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1680 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28 1 1 6 0 0 0 1 72 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 6 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 1 0 0 0 6 8 1 0 0 0 0 6 32 1 1 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 6 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 19 1 1 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 1 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 1 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 6 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 1 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END $$$$ XEO01590 Sulphoraphene -OEChem-04222010142D 19 18 0 1 0 0 0 0 0999 V2000 2.8660 -0.0600 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 -0.5600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01591 Taxifolin -OEChem-04222010052D 34 36 0 1 0 0 0 0 0999 V2000 6.0682 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.2296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8003 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.8496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -3.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9353 -1.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 9 2 1 6 0 0 0 2 28 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 1 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 M END $$$$ XEO01593 Tellimagrandin I -OEChem-04222010062D 82 87 0 1 0 0 0 0 0999 V2000 5.9860 1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 -0.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6540 1.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 2.8314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5216 1.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 3.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -1.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -5.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -5.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -3.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4223 -5.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -5.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9739 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2072 -2.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 5.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1220 2.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9507 -1.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1297 4.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8680 -0.2379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7780 0.2690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0020 0.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7861 1.3106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8840 1.8314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1360 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 -2.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5100 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6579 2.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -2.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 -3.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -3.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3702 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 3.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9187 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 -4.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -4.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -3.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9256 -4.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3586 -1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2419 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3899 2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5297 4.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -4.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -3.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1021 -0.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2188 -1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3976 4.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2579 3.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2617 4.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6009 -0.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7697 -0.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 0.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 1.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 2.1424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 0.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 -0.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 3.1393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2225 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -2.3793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8181 -1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2491 0.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3875 2.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9940 4.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 -6.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 -6.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7544 -3.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0423 -5.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -5.5903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 0.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7405 -3.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8658 6.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6601 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4912 -1.4872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1321 5.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 24 3 1 1 0 0 0 3 30 1 0 0 0 0 26 4 1 6 0 0 0 4 31 1 0 0 0 0 5 27 1 0 0 0 0 5 64 1 0 0 0 0 6 28 1 0 0 0 0 6 33 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 33 2 0 0 0 0 11 40 1 0 0 0 0 11 71 1 0 0 0 0 12 41 1 0 0 0 0 12 72 1 0 0 0 0 13 43 1 0 0 0 0 13 73 1 0 0 0 0 14 44 1 0 0 0 0 14 74 1 0 0 0 0 15 49 1 0 0 0 0 15 75 1 0 0 0 0 16 50 1 0 0 0 0 16 76 1 0 0 0 0 17 51 1 0 0 0 0 17 77 1 0 0 0 0 18 52 1 0 0 0 0 18 78 1 0 0 0 0 19 53 1 0 0 0 0 19 79 1 0 0 0 0 20 54 1 0 0 0 0 20 80 1 0 0 0 0 21 55 1 0 0 0 0 21 81 1 0 0 0 0 22 56 1 0 0 0 0 22 82 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 1 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 6 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 34 1 0 0 0 0 32 39 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 40 2 0 0 0 0 35 36 1 0 0 0 0 35 42 2 0 0 0 0 36 41 2 0 0 0 0 37 45 2 0 0 0 0 37 46 1 0 0 0 0 38 47 2 0 0 0 0 38 48 1 0 0 0 0 39 43 1 0 0 0 0 39 65 1 0 0 0 0 40 44 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 42 66 1 0 0 0 0 43 44 2 0 0 0 0 45 52 1 0 0 0 0 45 67 1 0 0 0 0 46 51 2 0 0 0 0 46 68 1 0 0 0 0 47 54 1 0 0 0 0 47 69 1 0 0 0 0 48 53 2 0 0 0 0 48 70 1 0 0 0 0 49 50 2 0 0 0 0 51 55 1 0 0 0 0 52 55 2 0 0 0 0 53 56 1 0 0 0 0 54 56 2 0 0 0 0 M END $$$$ XEO01594 Alpha-cobratoxin -OEChem-04222010212D 923930 0 1 0 0 0 0 0999 V2000 21.3306 40.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.8838 34.6603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9645 -18.4474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.6169 -46.2541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.3608 48.4082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.6287 44.9082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7016 -2.9917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9685 48.4082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 460466 1 0 0 0 0 460879 1 0 0 0 0 462880 1 0 0 0 0 464467 1 0 0 0 0 464881 1 0 0 0 0 464882 1 0 0 0 0 467468 1 0 0 0 0 467883 1 0 0 0 0 467884 1 0 0 0 0 468896 1 0 0 0 0 468897 1 0 0 0 0 469470 1 0 0 0 0 469471 1 0 0 0 0 469898 1 0 0 0 0 470904 1 0 0 0 0 470905 1 0 0 0 0 472474 1 0 0 0 0 472475 1 0 0 0 0 472907 1 0 0 0 0 474476 1 0 0 0 0 474909 1 0 0 0 0 474910 1 0 0 0 0 477478 1 0 0 0 0 477479 1 0 0 0 0 477916 1 0 0 0 0 478480 1 0 0 0 0 478917 1 0 0 0 0 478918 1 0 0 0 0 M END $$$$ XEO01595 Methylmercury cysteine -OEChem-04222010032D 18 16 0 1 0 0 0 0 0999 V2000 0.7575 0.6200 0.0000 Hg 0 3 0 0 0 0 0 0 0 0 0 0 0.5369 3.8600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2690 6.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.3600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 4.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 4.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 6 5 1 6 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M CHG 2 1 1 3 -1 M END $$$$ XEO01596 Tabun -OEChem-04222009342D 21 20 0 1 0 0 0 0 0999 V2000 4.5981 -0.4330 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO01597 Carbofuran -OEChem-04222009272D 31 32 0 0 0 0 0 0 0999 V2000 5.5443 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.3047 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 6.9369 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 0.9122 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 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 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 2.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 2.8716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 1.5862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 2.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 2.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 0.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 0.5478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 1.4138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 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 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ XEO01598 Chlordecone -OEChem-04222009242D 21 25 0 1 0 0 0 0 0999 V2000 4.8067 -0.3062 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 2.4222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 -2.4222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 -0.6227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 1.3975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -1.5636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 1.5925 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -1.1246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 0.4227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 0.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 0.2027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6585 1.4478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9588 -1.4453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6858 -0.1970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1797 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$ XEO01599 Coumaphos -OEChem-04222009282D 38 39 0 0 0 0 0 0 0999 V2000 10.7301 1.5637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 0.9042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.0362 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9981 -0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -0.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7301 -0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9981 1.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2381 1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8641 1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9981 2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8641 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -1.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 2.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6181 2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9981 3.1837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3781 2.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -0.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -2.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -1.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 1.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -2.2558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -3.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -2.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 12 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 7 20 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 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 19 21 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END $$$$ XEO01600 Cyhalothrin -OEChem-04222010122D 50 52 0 1 0 0 0 0 0999 V2000 8.5622 3.6830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 6.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 5.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.6830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.8170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1962 2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6962 5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 2.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 1.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5062 1.7800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 2.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 2.8539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 0.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 3.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.8030 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 18 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 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 17 41 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END $$$$ XEO01601 Dicofol -OEChem-04222009362D 29 30 0 0 0 0 0 0 0999 V2000 5.3100 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01602 Imidacloprid -OEChem-04222010212D 27 28 0 0 0 0 0 0 0999 V2000 2.0000 -2.0860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 2.0860 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1458 0.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 0.7989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 1.1079 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4347 -1.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 -1.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -2.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -2.3781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -2.0406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5294 -0.8576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 2 -1 8 1 M END $$$$ XEO01604 Nonachlor -OEChem-04222009542D 24 26 0 1 0 0 0 0 0999 V2000 6.4386 1.5610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -1.3367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 2.5723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 1.9845 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.7265 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -2.5723 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3582 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 0.5863 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8199 -1.7456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -0.0231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5483 -0.9628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1798 0.5951 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9210 -0.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4432 1.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 -0.0604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7633 -1.5728 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9397 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3199 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 0.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 -1.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -0.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -1.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -1.6316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 M END $$$$ XEO01605 Pentachlorophenol -OEChem-04222009252D 13 13 0 0 0 0 0 0 0999 V2000 2.0000 0.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END $$$$ XEO01607 Propoxur -OEChem-04222009322D 30 30 0 0 0 0 0 0 0999 V2000 3.7320 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END $$$$ XEO01608 Sulfotepp -OEChem-04222009542D 37 36 0 0 0 0 0 0 0999 V2000 5.0981 -1.7320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -1.7320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 1.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 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 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END $$$$ XEO01609 2,4-dichlorophenoxyacetic acid -OEChem-04222009262D 19 19 0 0 0 0 0 0 0999 V2000 2.0000 -0.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ XEO01610 Ethephon -OEChem-04222009562D 13 12 0 0 0 0 0 0 0999 V2000 6.0010 0.2315 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ XEO01611 Stigmasterol -OEChem-04222010102D 78 81 0 1 0 0 0 0 0999 V2000 2.5357 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 -0.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -1.6074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -2.1074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8750 -0.3027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 -0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -2.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8750 -1.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -3.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3599 -1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5179 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4534 2.0108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7640 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1212 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 3.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0997 1.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 -2.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -2.5267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -0.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -0.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 -0.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -1.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9195 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -4.2967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -4.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -4.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.7831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 1.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5783 0.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0608 2.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0601 2.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1781 2.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5949 0.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3525 0.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8704 2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3492 3.2954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 3.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 4.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 4.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6347 3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2276 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7064 1.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9719 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 6 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 1 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 6 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 6 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 6 0 0 0 15 23 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 6 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END $$$$ XEO01612 2-acetyltributylcitrate -OEChem-04222009342D 62 61 0 0 0 0 0 0 0999 V2000 8.5622 -1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5710 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8282 1.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 -0.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.3410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 1.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.3911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9483 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 -3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8722 -4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0991 -3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 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 23 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 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 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END $$$$ XEO01613 Dioctyl adipate -OEChem-04222009562D 68 67 0 0 0 0 0 0 0999 V2000 14.9904 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -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 19.3205 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 17.5885 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 20.1865 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -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 21.0526 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 15.8564 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 12.3923 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8530 -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 19.7190 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9220 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 17.9870 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1899 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 19.7880 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5851 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 -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 21.4511 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6540 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2549 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4579 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2286 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 7 1 0 0 0 0 5 9 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 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 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 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 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 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 25 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 M END $$$$ XEO01614 Phthalic anhydride -OEChem-04222009352D 15 16 0 0 0 0 0 0 0999 V2000 5.2619 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ XEO01615 Dimethoxon -OEChem-04222009392D 24 23 0 0 0 0 0 0 0999 V2000 4.5981 0.0670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4330 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 -0.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO01616 Bromadiolone -OEChem-04222010202D 58 62 0 1 0 0 0 0 0999 V2000 7.2641 5.2673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -3.2327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.7327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5321 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -5.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -4.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 3.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -1.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -2.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -5.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -0.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -5.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -3.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -5.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -5.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -3.3998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -5.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 4.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 8 1 0 0 0 0 2 44 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 52 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 22 2 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 25 2 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 27 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 49 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 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 M END $$$$ XEO01617 Coumatetralyl -OEChem-04222010202D 38 41 0 1 0 0 0 0 0999 V2000 4.6660 -1.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.2846 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 7.2480 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0401 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2154 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 8.1461 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 0.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 2.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 2.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 -1.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5734 0.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1437 -2.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5863 -1.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 0.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5482 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 13 1 0 0 0 0 2 35 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 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 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 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 $$$$ XEO01745 (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid -OEChem-04222010092D 19 19 0 1 0 0 0 0 0999 V2000 7.2871 0.5380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 0.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -1.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -0.0529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9781 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -1.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 0.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.3401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 1.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 1.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -0.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 7 4 1 1 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01747 (2S)-2-amino-4-bromopent-4-enoic acid -OEChem-04222010092D 17 16 0 1 0 0 0 0 0999 V2000 2.8660 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 7 2 0 0 0 0 5 4 1 6 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO01778 (5Z)-4-Bromo-5-(bromomethylene)-3-butyl-2(5H)-furanone -OEChem-04222010162D 23 23 0 0 0 0 0 0 0999 V2000 3.1330 1.1714 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -1.8759 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -1.1765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 -0.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 1.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 0.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 0.7951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 1.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 1.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 2.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 2.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8206 1.1547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 1.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9502 2.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO01784 KW5 peptide -OEChem-04222010222D 47 49 0 1 0 0 0 0 0999 V2000 2.0000 1.0194 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -3.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -3.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0194 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 -0.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -5.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -4.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -5.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 5.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 5.4944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 5.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 4.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 5.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -1.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -5.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 44 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 6 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$ XEO01785 (R)-2,3-Diaminopropanoic acid -OEChem-04222010072D 15 14 0 1 0 0 0 0 0999 V2000 5.1350 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 7 2 0 0 0 0 5 3 1 1 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ XEO01786 (R)-2-amino-3-cyclohexylpropanoic acid -OEChem-04222010082D 29 29 0 1 0 0 0 0 0999 V2000 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 12 2 0 0 0 0 11 3 1 6 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO01787 (R)-2-amino-3-cyclopentylpropanoic acid -OEChem-04222010152D 26 26 0 1 0 0 0 0 0999 V2000 4.5411 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.0406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 0.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6750 1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.7591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 -1.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 -3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 -3.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 -0.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 10 3 1 6 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ XEO01790 RW3 peptide -OEChem-04222010032D 23 22 0 0 0 0 0 0 0999 V2000 1.2266 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1.4766 5.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 3.9030 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3426 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 5.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 3.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 5.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 5.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 5.9856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO01792 RW4 peptide -OEChem-04222010202D 64 70 0 0 0 0 0 0 0999 V2000 5.3213 3.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -5.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -0.6094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1813 -0.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5385 0.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 2.0360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 3.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 5.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -5.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -4.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -5.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -0.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8922 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 1.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8492 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 4.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -5.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -5.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -6.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -6.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 -4.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3422 -3.6104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -2.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -2.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 -6.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -6.0030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3062 -5.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -4.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -4.0259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3274 2.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 0.4686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4558 -0.1991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6634 2.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6427 2.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 5.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 5.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 38 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 16 2 0 0 0 0 5 22 1 0 0 0 0 6 25 2 0 0 0 0 7 23 2 0 0 0 0 7 35 1 0 0 0 0 8 29 1 0 0 0 0 8 35 2 0 0 0 0 9 29 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 36 1 0 0 0 0 10 38 2 0 0 0 0 11 38 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 37 2 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 M END $$$$ XEO01802 (Z)-4-bromo-5-(bromomethylene)-3-ethyl-2(5H)-furanone -OEChem-04222010182D 17 17 0 0 0 0 0 0 0999 V2000 3.1330 1.5236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -1.5236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 -0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 1.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 2.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 1.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 0.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 1.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 2.0357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01804 (Z)-4-bromo-5-(bromomethylene)-3-methylfuran-2(5H)-one -OEChem-04222010162D 14 14 0 0 0 0 0 0 0999 V2000 3.1330 1.5236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -1.5236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -0.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 -0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 1.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 1.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 2.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01807 (Z)-5-decylidenethiazolidine-2,4-dione -OEChem-04222010202D 38 38 0 0 0 0 0 0 0999 V2000 4.3120 -3.2270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 -4.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -4.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -4.7658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 -0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 3.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 -1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 5.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -2.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -3.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -4.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 0.5812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 1.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 2.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -0.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 0.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 3.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 2.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -0.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 3.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 4.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 -1.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 -1.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.8190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 4.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 5.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 5.9522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 5.6380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -2.4828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -5.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 16 1 0 0 0 0 4 17 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 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 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 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 M END $$$$ XEO01808 (Z)-5-octylidenethiazolidine-2,4-dione -OEChem-04222010202D 32 32 0 0 0 0 0 0 0999 V2000 4.2601 -2.3657 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -3.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -3.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 3.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 4.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 1.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 2.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 0.5126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 2.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 3.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -0.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -0.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 3.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -1.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 4.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 5.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 4.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -4.5245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 M END $$$$ XEO01829 5-Methylisatin -OEChem-04222010212D 24 25 0 0 0 0 0 0 0999 V2000 7.1441 -2.3336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -1.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.1153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 3 10 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO01831 3',5'-Dinitroacetophenone -OEChem-04222010042D 21 21 0 0 0 0 0 0 0999 V2000 7.1962 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M CHG 4 2 -1 3 -1 6 1 7 1 M END $$$$ XEO01832 1-(4-amino-2-hydroxyphenyl)ethan-1-one -OEChem-04222010072D 20 20 0 0 0 0 0 0 0999 V2000 2.5369 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01837 2-Amino-5-acetylpyridine -OEChem-04222010192D 18 18 0 0 0 0 0 0 0999 V2000 6.0010 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO01838 1-(pyrazin-2-yl)ethan-1-one -OEChem-04222009562D 15 15 0 0 0 0 0 0 0999 V2000 2.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ XEO01839 4-Acetylpyridine -OEChem-04222009392D 16 16 0 0 0 0 0 0 0999 V2000 2.0000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO01860 Aseanostatin P5 -OEChem-04222009552D 47 46 0 1 0 0 0 0 0999 V2000 14.1244 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 3 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 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 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 10.6603 -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 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 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 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 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 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END $$$$ XEO01869 Isopentadecylic acid -OEChem-04222010032D 47 46 0 0 0 0 0 0 0999 V2000 14.1244 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 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 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 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 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 4.1306 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 M END $$$$ XEO01872 AL-1 -OEChem-04222010202D 78 81 0 1 0 0 0 0 0999 V2000 3.3199 -2.7824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -2.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 2.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 -4.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7127 -2.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2326 -2.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1584 -4.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 0.5874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7449 1.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8788 2.0874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6388 0.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8788 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 1.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6388 2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6272 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4090 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4874 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4759 -2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6601 -3.0354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2780 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9581 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 -3.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0144 -3.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -3.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -4.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -3.7370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8022 -4.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 2.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1727 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 -0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2774 -0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 2.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0324 2.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 2.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 0.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 0.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 -0.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3649 -0.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1557 1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7539 2.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 2.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9158 2.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6888 3.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 3.2635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0179 -0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4085 -1.5273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 1.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4066 -0.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9471 0.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 -1.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5688 4.3564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -3.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3502 -4.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0158 -4.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3118 -2.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 -2.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -4.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 -4.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -3.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -4.6010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -4.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -3.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -4.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 -4.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -3.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 14 3 1 1 0 0 0 3 58 1 0 0 0 0 4 20 1 0 0 0 0 4 62 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 26 6 1 1 0 0 0 6 29 1 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 6 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 6 0 0 0 12 19 1 0 0 0 0 12 22 1 1 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 M END $$$$ XEO01879 1-methanesulfonyl-4-methylbenzene -OEChem-04222009542D 21 21 0 0 0 0 0 0 0999 V2000 3.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ XEO01894 2-(2-Thienylsulfonyl)ethanethioamide -OEChem-04222010092D 19 19 0 0 0 0 0 0 0999 V2000 3.0000 -0.1356 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -1.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 0.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -1.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 2.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO01914 2(5H)-furanone -OEChem-04222009372D 10 10 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ XEO01918 2,3,4,5,6-Pentafluoro-L-phenylalanine -OEChem-04222010092D 23 23 0 1 0 0 0 0 0999 V2000 2.0000 -0.5675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 3.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 1.2985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 0.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 1.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 0.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 16 2 0 0 0 0 10 8 1 1 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END $$$$ XEO01919 2,3-Dehydrosilybin -OEChem-04222010132D 55 59 0 1 0 0 0 0 0999 V2000 10.4645 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4722 -1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7965 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7888 1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 -0.2767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3363 -1.2767 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1965 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2042 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6004 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0645 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9285 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0567 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6606 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4140 -1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -0.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0544 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7462 -3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7864 2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9727 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1963 0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 0.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 46 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 35 1 0 0 0 0 6 26 1 0 0 0 0 6 49 1 0 0 0 0 7 27 1 0 0 0 0 7 50 1 0 0 0 0 8 30 2 0 0 0 0 9 31 1 0 0 0 0 9 54 1 0 0 0 0 10 33 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 33 34 2 0 0 0 0 34 48 1 0 0 0 0 35 51 1 0 0 0 0 35 52 1 0 0 0 0 35 53 1 0 0 0 0 M END $$$$ XEO01920 2,3-dihydroxybenzoic acid -OEChem-04222009242D 17 17 0 0 0 0 0 0 0999 V2000 5.1350 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01921 2,4,5-Trifluorophenylalanine -OEChem-04222010092D 23 23 0 1 0 0 0 0 0999 V2000 2.0000 -0.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 12 2 0 0 0 0 8 6 1 1 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO01922 2,4-Difluorophenylalanine -OEChem-04222010092D 23 23 0 1 0 0 0 0 0999 V2000 2.0000 -0.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01923 2,4-Dimethylphenylalanine -OEChem-04222010092D 29 29 0 1 0 0 0 0 0999 V2000 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 6 3 1 1 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01928 2-amino-3-(3-chlorophenyl)propanoic acid -OEChem-04222010012D 23 23 0 1 0 0 0 0 0999 V2000 2.0000 -2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01929 2-amino-3-(3-nitrophenyl)propanoic acid -OEChem-04222010042D 25 25 0 1 0 0 0 0 0999 V2000 6.3301 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ XEO01931 Alliin -OEChem-04222010022D 22 21 0 1 0 0 0 0 0999 V2000 6.0010 -0.0950 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ XEO01932 2-amino-5-methoxy-5-oxopentanoic acid -OEChem-04222010002D 22 21 0 1 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ XEO01933 6-Fluoroanthranilic acid -OEChem-04222010072D 17 17 0 0 0 0 0 0 0999 V2000 6.0010 -0.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01937 2-bromodecanoic acid -OEChem-04222010012D 32 31 0 1 0 0 0 0 0999 V2000 8.9282 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 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 3 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 11.1972 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END $$$$ XEO01938 2-bromohexanoic acid -OEChem-04222009382D 20 19 0 1 0 0 0 0 0999 V2000 5.4641 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ XEO01939 2-bromooctanoic acid -OEChem-04222010072D 26 25 0 1 0 0 0 0 0999 V2000 7.1962 -1.2500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END $$$$ XEO01940 2C-4 peptide -OEChem-04222010212D 40 42 0 0 0 0 0 0 0999 V2000 7.1962 2.8100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 -2.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -2.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.6692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3263 -1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 0.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6342 -2.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8644 -1.4096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0183 -1.1794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 6 25 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 10 24 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 14 28 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M END $$$$ XEO01944 2-Hexylmaleic anhydride -OEChem-04222010182D 27 27 0 0 0 0 0 0 0999 V2000 3.7601 -3.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -3.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -1.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 3.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -1.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 0.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 1.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 0.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -0.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 2.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 1.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -1.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -0.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 1.9937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 2.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 3.6054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 3.9197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 3.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -1.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO01947 Dihydroeugenol -OEChem-04222009542D 26 26 0 0 0 0 0 0 0999 V2000 4.2690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO01949 2-Methoxy-D-Phenylalanine -OEChem-04222010172D 27 27 0 1 0 0 0 0 0999 V2000 2.8660 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 6 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO01950 2-Methoxyhydroquinone -OEChem-04222010002D 18 18 0 0 0 0 0 0 0999 V2000 4.2690 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO01952 2-oxindole -OEChem-04222010042D 17 18 0 0 0 0 0 0 0999 V2000 6.2619 0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 1.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO01953 3-(1-Naphthyl)-D-Alanine -OEChem-04222010152D 29 30 0 1 0 0 0 0 0999 V2000 2.5369 -2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.7899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.0997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 7 3 1 6 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01954 3-(2-Furyl)-D-alanine -OEChem-04222010152D 20 20 0 1 0 0 0 0 0999 V2000 2.8090 0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -1.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -0.3797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6180 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -0.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -1.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -0.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 6 4 1 6 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01956 3-(2-Naphthyl)alanine -OEChem-04222010042D 29 30 0 1 0 0 0 0 0999 V2000 2.5369 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 6 3 1 1 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01957 3-(2-Naphthyl)-D-alanine -OEChem-04222010092D 29 30 0 1 0 0 0 0 0999 V2000 2.5369 -0.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 -1.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 6 3 1 6 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01959 3-(2-Thienyl)alanine -OEChem-04222010012D 20 20 0 1 0 0 0 0 0999 V2000 2.8090 0.3196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -1.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -0.3797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6180 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -0.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -1.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -0.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01960 3-(2-Thienyl)-D-alanine -OEChem-04222010152D 20 20 0 1 0 0 0 0 0999 V2000 2.8090 0.3196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -1.0489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -0.3797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6180 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -0.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -1.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -0.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 2.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5256 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 6 4 1 6 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01961 3-(3-fluorophenyl)-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxothiazolidin-4-one -OEChem-04222010102D 39 41 0 0 0 0 0 0 0999 V2000 5.1920 -0.8458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -2.6059 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 -5.2420 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -1.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6711 -3.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -4.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -3.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3355 -1.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 -3.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 -4.7255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 3.6594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 4.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 5.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 5.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 11 2 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 3 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END $$$$ XEO01962 3-(3-Pyridinyl)alanine -OEChem-04222010042D 22 22 0 1 0 0 0 0 0999 V2000 4.5981 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO01966 3-(pyridin-3-yl)-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxothiazolidin-4-one -OEChem-04222010212D 38 40 0 0 0 0 0 0 0999 V2000 5.1920 -1.3026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -3.0626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -2.2536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -4.7852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 -3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -2.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6711 -3.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3355 -2.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -4.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 3.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2877 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6288 -5.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 4.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 10 2 0 0 0 0 5 17 1 0 0 0 0 5 38 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 20 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 3 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END $$$$ XEO01967 3-(Trifluoromethyl)phenylalanine -OEChem-04222010092D 26 26 0 1 0 0 0 0 0999 V2000 4.4641 2.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 2.4050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 9 6 1 6 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO01972 3,4-Dichloro-2-(1,3-dichloropropan-2-yloxy)-2H-furan-5-one -OEChem-04222010212D 20 20 0 1 0 0 0 0 0999 V2000 2.0000 -1.9871 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.3473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 2.3473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 2.3473 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 0.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 0.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.5872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2079 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -0.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 1.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -0.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -1.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -0.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END $$$$ XEO01973 3,5-Diiodotyrosine -OEChem-04222009372D 24 24 0 1 0 0 0 0 0999 V2000 2.0000 -2.1550 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1550 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 8 6 1 1 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END $$$$ XEO01975 3,5-dimethylaniline -OEChem-04222009362D 20 20 0 0 0 0 0 0 0999 V2000 3.7320 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO01976 Allicin -OEChem-04222009582D 19 18 0 1 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01986 3-Chlorotyrosine -OEChem-04222010022D 24 24 0 1 0 0 0 0 0999 V2000 2.0000 -2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01987 3-fluoroaniline -OEChem-04222009372D 14 14 0 0 0 0 0 0 0999 V2000 2.0000 -1.6550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01990 3-hexyl-4-bromo-5-methylene-2(5H)-furanone -OEChem-04222010202D 29 29 0 0 0 0 0 0 0999 V2000 8.3347 0.4694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 -1.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 -1.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 1.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 0.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 0.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 2.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1359 -2.2061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 -1.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO01992 3-Hydroxyphenylalanine -OEChem-04222010152D 24 24 0 1 0 0 0 0 0999 V2000 5.4641 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 1 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01993 3-Hydroxytyrosine -OEChem-04222009252D 25 25 0 1 0 0 0 0 0999 V2000 2.5369 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO01994 3-Indoleacetonitrile -OEChem-04222010042D 20 21 0 0 0 0 0 0 0999 V2000 4.6783 -1.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 1.7809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.4558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 12 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO01995 3-Iodotyrosine -OEChem-04222010052D 24 24 0 1 0 0 0 0 0999 V2000 2.0000 -2.1550 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 7 5 1 1 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO02000 3-Methoxy-D-Phenylalanine -OEChem-04222010172D 27 27 0 1 0 0 0 0 0999 V2000 2.0000 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 6 4 1 6 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ XEO02001 3-Methyl-D-phenylalanine -OEChem-04222010152D 26 26 0 1 0 0 0 0 0999 V2000 5.4641 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 5 3 1 6 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO02002 3-Nitro-D-tyrosine -OEChem-04222010082D 26 26 0 1 0 0 0 0 0999 V2000 2.5369 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4030 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.6550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 9 6 1 6 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 4 -1 7 1 M END $$$$ XEO02003 3-Nitrophenylalanine -OEChem-04222010092D 25 25 0 1 0 0 0 0 0999 V2000 6.3301 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 8 5 1 1 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ XEO02015 4-Amino-D-phenylalanine -OEChem-04222010082D 25 25 0 1 0 0 0 0 0999 V2000 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 6 3 1 6 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO02016 4-Benzoylphenylalanine -OEChem-04222010152D 35 36 0 1 0 0 0 0 0999 V2000 2.5369 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 35 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 7 4 1 1 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END $$$$ XEO02026 4-bromoaniline -OEChem-04222009362D 14 14 0 0 0 0 0 0 0999 V2000 2.8660 -2.1550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO02027 4-Bromo-D-phenylalanine -OEChem-04222010082D 23 23 0 1 0 0 0 0 0999 V2000 2.8660 -3.3100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 6 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO02029 4-chloro-7-(trifluoromethyl)quinoline -OEChem-04222009592D 20 21 0 0 0 0 0 0 0999 V2000 6.3465 1.9503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.2183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.9503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.1189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 0.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.9172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END $$$$ XEO02030 4-chloroaniline -OEChem-04222009362D 14 14 0 0 0 0 0 0 0999 V2000 2.8660 -2.1550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO02032 4-Ethylcatechol -OEChem-04222010002D 20 20 0 0 0 0 0 0 0999 V2000 4.2690 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO02033 4-Ethylguaiacol -OEChem-04222009582D 23 23 0 0 0 0 0 0 0999 V2000 4.2690 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ XEO02036 4-fluoroindole -OEChem-04222010092D 16 17 0 0 0 0 0 0 0999 V2000 2.8660 1.6970 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02040 Furaneol -OEChem-04222009542D 17 17 0 1 0 0 0 0 0999 V2000 3.7601 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2601 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -1.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 -1.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.0868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 1.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO02041 4-Iodo-d-phenylalanine -OEChem-04222010092D 23 23 0 1 0 0 0 0 0999 V2000 2.8660 -3.3100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 6 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO02042 4-methanesulfonylaniline -OEChem-04222010002D 20 20 0 0 0 0 0 0 0999 V2000 3.0000 1.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO02043 Methyl 4-boronobenzoate -OEChem-04222010092D 22 22 0 0 0 0 0 0 0999 V2000 2.0000 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1900 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO02046 4-Methylphenylalanine -OEChem-04222010032D 26 26 0 1 0 0 0 0 0999 V2000 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 5 3 1 1 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO02065 5-Bromoindole -OEChem-04222009552D 16 17 0 0 0 0 0 0 0999 V2000 2.0000 1.1970 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02068 5-Chloro-1-(2-chloroacetyl)indoline-2,3-dione -OEChem-04222010172D 21 22 0 0 0 0 0 0 0999 V2000 2.0000 1.5784 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -2.3336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.5784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -1.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -1.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$ XEO02069 5-Chloroindole -OEChem-04222010012D 16 17 0 0 0 0 0 0 0999 V2000 2.0000 1.1970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02072 5-fluoroindole -OEChem-04222009592D 16 17 0 0 0 0 0 0 0999 V2000 2.0000 1.1970 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02079 6-Aminoflavone -OEChem-04222010192D 29 31 0 0 0 0 0 0 0999 V2000 6.0682 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.2741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO02081 6-Chloroindole -OEChem-04222010012D 16 17 0 0 0 0 0 0 0999 V2000 2.0000 -0.8030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02082 6-Chlorooxindole -OEChem-04222010082D 17 18 0 0 0 0 0 0 0999 V2000 2.0000 -0.8030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 1.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 1.5687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO02083 6-fluoroindole -OEChem-04222010042D 16 17 0 0 0 0 0 0 0999 V2000 2.0000 -0.8030 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02084 6-Gingerol -OEChem-04222010062D 47 47 0 1 0 0 0 0 0999 V2000 8.5991 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -2.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -2.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -2.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -2.1674 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 7.9885 -3.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -4.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -4.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -3.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 4.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 5.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 5.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 37 1 0 0 0 0 2 10 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 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 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 43 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 $$$$ XEO02085 6-hydroxyflavone -OEChem-04222010002D 28 30 0 0 0 0 0 0 0999 V2000 6.0682 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.4046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -0.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO02089 7-bromoindole -OEChem-04222010092D 16 17 0 0 0 0 0 0 0999 V2000 2.8660 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02090 7-chloroindole -OEChem-04222010022D 16 17 0 0 0 0 0 0 0999 V2000 2.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02091 7-chloroquinolin-4-ol -OEChem-04222009592D 18 19 0 0 0 0 0 0 0999 V2000 2.0000 -1.2142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 0.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO02092 7-fluoroindole -OEChem-04222010092D 16 17 0 0 0 0 0 0 0999 V2000 2.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02093 7-Fluoroisatin -OEChem-04222010072D 16 17 0 0 0 0 0 0 0999 V2000 2.8660 -1.8776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.6824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M END $$$$ XEO02094 7-formylindole -OEChem-04222010092D 18 19 0 0 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO02095 7-hydroxyindole -OEChem-04222010092D 17 18 0 0 0 0 0 0 0999 V2000 2.8660 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02096 7-methoxyindole -OEChem-04222010002D 20 21 0 0 0 0 0 0 0999 V2000 2.8660 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO02097 7-methylindole -OEChem-04222010002D 19 20 0 0 0 0 0 0 0999 V2000 4.6783 -0.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.8941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.8940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO02098 7-nitroindole -OEChem-04222009552D 18 19 0 0 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.0547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ XEO02100 8-fluoroquinoline -OEChem-04222009592D 17 18 0 0 0 0 0 0 0999 V2000 2.8660 -1.5173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.3156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.3502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO02101 9-hydroxy-2-propyl-4H-pyrido[1,2-a]pyrimidin-4-one -OEChem-04222010182D 27 28 0 0 0 0 0 0 0999 V2000 2.9176 1.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 1.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 1.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -0.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -0.1503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 0.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 1.1346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 1.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 2.1754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 14 2 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO02123 Aceroside VIII -OEChem-04222010192D 84 87 0 1 0 0 0 0 0999 V2000 7.9497 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -0.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 2.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 1.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0119 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0837 -3.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9497 -3.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8158 -3.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8158 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.0474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2471 0.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3517 -0.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2177 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2799 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2799 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1459 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1459 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5478 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3527 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -0.7742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 0.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -0.2793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 2.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.0224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2052 -0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6037 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7599 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1584 -0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4263 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0278 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 -3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 2.4404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 2.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3358 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 2.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3392 2.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2799 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2799 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6828 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 1.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0848 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5489 2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 20 2 1 6 0 0 0 2 21 1 0 0 0 0 17 3 1 1 0 0 0 23 3 1 6 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 14 5 1 6 0 0 0 5 61 1 0 0 0 0 15 6 1 1 0 0 0 6 62 1 0 0 0 0 16 7 1 6 0 0 0 7 65 1 0 0 0 0 18 8 1 1 0 0 0 8 66 1 0 0 0 0 19 9 1 1 0 0 0 9 67 1 0 0 0 0 10 24 1 0 0 0 0 10 72 1 0 0 0 0 11 39 1 0 0 0 0 11 83 1 0 0 0 0 12 42 1 0 0 0 0 12 84 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 1 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 26 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 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 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 32 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 33 75 1 0 0 0 0 34 36 2 0 0 0 0 34 76 1 0 0 0 0 35 39 2 0 0 0 0 35 77 1 0 0 0 0 36 39 1 0 0 0 0 36 78 1 0 0 0 0 37 40 1 0 0 0 0 37 79 1 0 0 0 0 38 41 2 0 0 0 0 38 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 M END $$$$ XEO02134 Acylase -OEChem-04222010172D 71 75 0 0 0 0 0 0 0999 V2000 11.1358 -3.8930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 -6.9517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 0.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 -3.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 -6.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 2.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 4.4044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -5.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6274 -4.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 -6.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6274 -6.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 -4.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2534 -5.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2534 -6.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -1.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1474 -4.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1474 -6.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 -5.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 -6.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 5.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 6.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 6.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 6.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 -4.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -4.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -4.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -5.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -6.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -7.0321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -7.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 -7.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -3.6176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 -3.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3093 -4.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1320 -2.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 -1.8449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 -1.8199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 -2.5102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2659 -1.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 -0.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1787 -0.3199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 -1.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1402 -7.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 0.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 1.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5892 -5.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 3.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 4.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 2.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 1.9898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4602 2.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 3.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 5.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 6.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 7.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 7.5515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 28 2 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 46 1 0 0 0 0 5 13 2 0 0 0 0 5 18 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 65 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 67 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 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 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 33 66 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M END $$$$ XEO02152 Ajoene -OEChem-04222010132D 27 26 0 1 0 0 0 0 0999 V2000 4.5981 -0.0600 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -0.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 -0.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO02175 alpha-Pinene -OEChem-04222009352D 26 27 0 1 0 0 0 0 0999 V2000 5.4490 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 0.9242 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0501 -0.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5723 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 1.3504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 2.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 1.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 1.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 0.6968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -1.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4859 -0.5890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 0.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 1.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -1.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -2.5264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ XEO02187 Amikacin sulfate -OEChem-04222009572D 97 97 0 1 0 0 0 0 0999 V2000 1.4030 6.8206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3945 0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6730 8.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 7.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 7.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6730 7.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 7.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6730 8.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 5.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6730 5.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 4.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 5.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 12.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 5.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 10.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2605 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5284 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 7.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 5.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8945 1.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8945 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 10.5062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 8.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6730 7.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 6.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 13.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 8.7741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1730 7.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1730 9.6401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1730 7.9081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6730 8.7741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1730 9.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1730 7.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8070 6.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1730 7.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6730 7.0420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8070 5.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1730 6.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9409 5.0420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1730 6.1760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0749 5.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0749 6.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1730 11.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6730 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 7.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1730 11.3722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6730 12.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 12.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9830 9.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 7.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 10.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7930 7.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3630 8.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2806 10.2507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5904 9.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5530 7.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 6.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2930 10.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7930 7.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9830 6.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 4.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 9.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3630 8.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8630 5.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 4.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5530 6.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3630 6.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 5.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 7.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5653 4.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2556 5.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 7.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 7.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9830 6.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9830 7.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5530 11.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2930 8.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3630 4.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 4.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2556 12.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5653 12.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 6.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 5.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3630 4.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 10.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0904 12.0262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7806 11.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 13.1042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 13.6412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7974 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 20 2 0 0 0 0 1 21 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 2 22 2 0 0 0 0 2 23 2 0 0 0 0 29 3 1 6 0 0 0 35 3 1 6 0 0 0 30 4 1 6 0 0 0 36 4 1 6 0 0 0 32 5 1 1 0 0 0 5 69 1 0 0 0 0 6 35 1 0 0 0 0 6 42 1 0 0 0 0 7 36 1 0 0 0 0 7 44 1 0 0 0 0 37 8 1 6 0 0 0 8 79 1 0 0 0 0 39 9 1 6 0 0 0 9 80 1 0 0 0 0 40 10 1 6 0 0 0 10 81 1 0 0 0 0 41 11 1 1 0 0 0 11 82 1 0 0 0 0 43 12 1 6 0 0 0 12 83 1 0 0 0 0 13 45 2 0 0 0 0 14 46 1 0 0 0 0 14 88 1 0 0 0 0 48 15 1 1 0 0 0 15 89 1 0 0 0 0 16 94 1 0 0 0 0 17 95 1 0 0 0 0 18 96 1 0 0 0 0 19 97 1 0 0 0 0 31 24 1 1 0 0 0 24 45 1 0 0 0 0 24 60 1 0 0 0 0 33 25 1 1 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 38 26 1 1 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 47 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 50 1 0 0 0 0 28 92 1 0 0 0 0 28 93 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 34 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 36 39 1 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 40 1 0 0 0 0 38 62 1 0 0 0 0 39 41 1 0 0 0 0 39 63 1 0 0 0 0 40 42 1 0 0 0 0 40 66 1 0 0 0 0 41 43 1 0 0 0 0 41 67 1 0 0 0 0 42 46 1 1 0 0 0 42 68 1 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0 44 47 1 1 0 0 0 44 71 1 0 0 0 0 45 48 1 0 0 0 0 46 72 1 0 0 0 0 46 73 1 0 0 0 0 47 74 1 0 0 0 0 47 75 1 0 0 0 0 48 49 1 0 0 0 0 48 78 1 0 0 0 0 49 50 1 0 0 0 0 49 84 1 0 0 0 0 49 85 1 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 M END $$$$ XEO02188 Aminocyclopropane -OEChem-04222010002D 11 11 0 0 0 0 0 0 0999 V2000 3.8660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 0.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 M END $$$$ XEO02228 Aniline -OEChem-04222009342D 14 14 0 0 0 0 0 0 0999 V2000 2.8660 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO02234 Anthraflavic acid -OEChem-04222009352D 26 28 0 0 0 0 0 0 0999 V2000 6.0682 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5984 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1365 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO02235 Anthranilate -OEChem-04222010132D 16 16 0 0 0 0 0 0 0999 V2000 2.0000 -0.1550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ XEO02329 Asperdiol -OEChem-04222010132D 55 56 0 1 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8665 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7326 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3306 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4646 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9287 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9971 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8676 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 -2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 0.7589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 0.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 0.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2387 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6187 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5258 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 2 49 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 41 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 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END $$$$ XEO02330 Asperdiol acetate -OEChem-04222010172D 60 61 0 1 0 0 0 0 0999 V2000 3.7318 -3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 -0.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -2.2498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3301 0.2502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -2.2497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -2.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 1.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 -0.2577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.1676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6788 -0.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 1.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.2502 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 15 2 1 1 0 0 0 2 52 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 6 0 0 0 6 8 1 0 0 0 0 6 27 1 1 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 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 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 1 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 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 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 M END $$$$ XEO02351 Azlocillin -OEChem-04222010152D 55 58 0 1 0 0 0 0 0999 V2000 9.2365 -0.6686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -2.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -3.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5236 -3.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 2.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -1.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -0.2649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 1.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 2.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 4.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2854 -0.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8242 -1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 -2.2866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2771 -0.9735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2771 -1.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 -2.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -3.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 0.1868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9329 -0.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 3.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 4.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -0.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7981 -2.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7041 -1.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -0.5254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1349 -2.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 -1.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 0.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 0.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -4.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 1.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -1.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 3.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 3.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 5.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 4.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 4.5705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -0.7429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 44 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 16 9 1 1 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 22 10 1 1 0 0 0 10 24 1 0 0 0 0 10 45 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 52 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 6 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END $$$$ XEO02425 Benzocaine -OEChem-04222009272D 23 23 0 0 0 0 0 0 0999 V2000 3.7320 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO02447 beta-sitosterol glucoside -OEChem-04222010142D 101105 0 1 0 0 0 0 0999 V2000 6.8671 -4.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8963 1.7270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7643 1.2303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7681 0.2303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9040 -0.2730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1018 2.6996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0322 1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -1.3146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4987 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 3.4413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0284 2.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 -1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 4.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4534 3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 5.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 6.0865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -4.9699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7036 6.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 6.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0106 7.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 6.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.4699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6591 7.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -5.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -4.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 0.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 0.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 -0.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 3.4939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 1.1136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0340 2.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 0.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -0.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 3.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 3.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 -0.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 0.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 3.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 2.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 2.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 1.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -1.2528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2314 -1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -0.2755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -0.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0204 -3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4142 -2.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -2.8106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -3.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2861 4.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 4.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 -3.7789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 3.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 3.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 2.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 5.4247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 4.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 5.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 6.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 5.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9662 6.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6007 7.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 7.9702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 7.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 6.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 6.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 7.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 7.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 7.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -7.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -7.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27 1 1 1 0 0 0 31 1 1 1 0 0 0 2 31 1 0 0 0 0 2 39 1 0 0 0 0 34 3 1 6 0 0 0 3 96 1 0 0 0 0 37 4 1 1 0 0 0 4 99 1 0 0 0 0 40 5 1 6 0 0 0 5100 1 0 0 0 0 6 41 1 0 0 0 0 6101 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 1 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 42 1 6 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 1 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 6 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 45 1 6 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 1 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 6 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 27 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 29 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 29 1 6 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 78 1 0 0 0 0 31 34 1 0 0 0 0 31 79 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 80 1 0 0 0 0 33 38 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 37 1 0 0 0 0 34 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 36 89 1 0 0 0 0 37 40 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 1 0 0 0 39 94 1 0 0 0 0 40 95 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 M END $$$$ XEO02455 Biphenyl -OEChem-04222009352D 22 23 0 0 0 0 0 0 0999 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO02462 bLF peptide -OEChem-04222010212D 69 74 0 0 0 0 0 0 0999 V2000 2.0000 -0.1197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.2715 3.9743 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -4.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 2.9429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 4.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -3.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 -3.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 3.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 3.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 2.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 4.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3368 2.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 3.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2510 2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5493 4.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 3.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3573 3.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -2.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -1.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -1.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 -2.3718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -3.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -0.4533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 -1.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -3.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -3.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -4.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 -4.5280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 0.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 1.9238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 1.8391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3105 4.3064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 2.0446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 4.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 1.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1341 4.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 2.0474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 4.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7520 2.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6152 4.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 3.4518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 40 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 53 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 9 21 1 0 0 0 0 9 25 2 0 0 0 0 10 17 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 12 46 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 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 2 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 32 36 2 0 0 0 0 32 62 1 0 0 0 0 33 37 1 0 0 0 0 33 63 1 0 0 0 0 34 38 2 0 0 0 0 34 64 1 0 0 0 0 35 39 2 0 0 0 0 35 65 1 0 0 0 0 36 39 1 0 0 0 0 36 66 1 0 0 0 0 37 40 2 0 0 0 0 37 67 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END $$$$ XEO02464 BMAP-27 -OEChem-04222010182D 493499 0 1 0 0 0 0 0999 V2000 33.4656 -13.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8865 -14.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5850 -9.7445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9887 -9.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7444 -8.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5189 -18.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7444 -5.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1463 -6.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0903 -17.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5482 -8.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8324 -19.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9501 -6.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7002 -23.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3521 -8.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7540 -6.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 -3.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -4.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 -0.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 5.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 7.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 8.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 12.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 14.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 15.7181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 19.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1598 -12.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0498 -11.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6104 -7.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2878 -15.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6829 -9.1264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1012 -17.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0123 -7.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1972 -19.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4142 -7.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8162 -7.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.5865 -20.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7880 -16.8538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2181 -7.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0275 -17.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2803 -4.9326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0352 -22.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4860 -6.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8162 -11.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1200 -5.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -3.3345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 -2.4684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -0.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 1.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 -5.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 4.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 7.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 1.8617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 9.6559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 11.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 13.9860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 7.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 5.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 16.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 12.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 17.4501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 14.8521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 8.7899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 7.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 20.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 13.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 11.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 19.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 22.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 21.7803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4688 -13.9390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.4688 -13.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9688 -12.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7778 -12.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0008 -11.7008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2087 -12.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7440 -11.0316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8810 -14.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5239 -7.8393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1931 -7.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6950 -11.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6931 -6.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8908 -10.1046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7149 -6.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5361 -10.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7000 -16.4706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8419 -10.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1477 -10.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7318 -8.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7055 -16.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7444 -7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4382 -10.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1177 -17.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8783 -7.4326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.1067 -17.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3556 -11.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1966 -10.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1232 -17.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5244 -18.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5080 -18.4022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8783 -6.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6790 -18.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7488 -19.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1463 -7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2803 -7.9326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.5025 -18.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2803 -8.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7803 -9.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9197 -20.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6475 -20.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1675 -18.9841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5482 -7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2803 -10.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7803 -9.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6822 -7.4326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.4431 -18.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8621 -19.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6822 -6.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4134 -17.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5482 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2811 -21.3841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5482 -4.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2514 -21.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9501 -7.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0841 -7.9326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.1794 -18.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9461 -21.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0841 -8.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4142 -4.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0055 -22.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7856 -16.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9501 -9.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9164 -21.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6704 -22.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9501 -10.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3521 -7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4860 -7.4326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8162 -10.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 -7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1200 -5.0665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6200 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 -8.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 -4.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6200 -4.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7540 -9.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4860 -9.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6200 -4.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6200 -4.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1200 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1200 -5.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -5.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7540 -10.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4860 -10.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6200 -10.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 -5.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -2.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1200 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 -5.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 -1.6024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1200 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6200 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 3.5937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1200 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 3.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 6.1918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6200 4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 6.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 8.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1200 7.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 10.5219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6200 7.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 13.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1200 10.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 8.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 9.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 13.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 7.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 11.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 12.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 13.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 9.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -1.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 15.7181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1200 13.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 11.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 14.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 15.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6200 14.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 10.5219 0.0000 C 0 0 0 0 0 0 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0 0 0 0 0 0 38.4983 -0.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6833 6.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3762 2.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3726 -3.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9685 -4.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.8428 -7.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0491 -8.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3625 -11.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6182 -11.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.4348 -13.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.0040 -16.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5998 -17.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9332 11.1428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2922 11.5781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9362 12.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9369 16.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4377 13.7331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 12.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4407 15.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 13.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9619 13.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 14.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2976 12.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 17.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 14.8066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3226 10.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 19.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 18.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3691 7.4157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6727 12.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3942 4.9766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8034 -0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4405 1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3332 3.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2367 10.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9107 -2.1050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 4.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4372 2.9547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2737 -4.3727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2437 6.4201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1397 -5.7549 0.0000 N 0 0 0 0 0 0 0 0 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12.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2707 11.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9332 11.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6243 12.3224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9350 13.2729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4377 13.7348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9392 14.6017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9362 12.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4317 10.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9332 11.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9422 16.3251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2671 14.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6458 12.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5370 17.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9392 14.5965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2813 17.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1465 17.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9135 13.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4377 13.7296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9392 14.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 12.6542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4407 15.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9392 14.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4407 15.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6888 11.7037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5778 14.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9362 12.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6047 15.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4377 13.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4407 15.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 11.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 13.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3566 10.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2941 14.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4347 11.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 13.9366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3996 10.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 14.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 13.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 15.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9404 14.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6083 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0 166180 1 0 0 0 0 166366 1 0 0 0 0 167175 1 0 0 0 0 167181 2 0 0 0 0 168176 1 0 0 0 0 168368 1 0 0 0 0 168369 1 0 0 0 0 169370 1 0 0 0 0 169371 1 0 0 0 0 169372 1 0 0 0 0 170177 1 0 0 0 0 170373 1 0 0 0 0 170374 1 0 0 0 0 171377 1 0 0 0 0 172378 1 0 0 0 0 172379 1 0 0 0 0 172380 1 0 0 0 0 173381 1 0 0 0 0 173382 1 0 0 0 0 173383 1 0 0 0 0 175184 2 0 0 0 0 176183 1 0 0 0 0 176386 1 0 0 0 0 176387 1 0 0 0 0 177185 1 0 0 0 0 177388 1 0 0 0 0 177389 1 0 0 0 0 178179 1 0 0 0 0 178182 1 0 0 0 0 178391 1 0 0 0 0 180392 1 0 0 0 0 180393 1 0 0 0 0 180394 1 0 0 0 0 181187 1 0 0 0 0 181395 1 0 0 0 0 182186 1 0 0 0 0 182396 1 0 0 0 0 182397 1 0 0 0 0 183398 1 0 0 0 0 183399 1 0 0 0 0 184188 1 0 0 0 0 184400 1 0 0 0 0 185401 1 0 0 0 0 185402 1 0 0 0 0 186189 1 0 0 0 0 186403 1 0 0 0 0 186404 1 0 0 0 0 187188 2 0 0 0 0 187406 1 0 0 0 0 188407 1 0 0 0 0 189408 1 0 0 0 0 189409 1 0 0 0 0 190191 1 0 0 0 0 191413 1 0 0 0 0 191414 1 0 0 0 0 192193 1 0 0 0 0 192196 1 0 0 0 0 192415 1 0 0 0 0 193195 1 0 0 0 0 193417 1 0 0 0 0 193418 1 0 0 0 0 195198 1 0 0 0 0 195199 1 0 0 0 0 195419 1 0 0 0 0 198422 1 0 0 0 0 198423 1 0 0 0 0 198424 1 0 0 0 0 199425 1 0 0 0 0 199426 1 0 0 0 0 199427 1 0 0 0 0 200202 1 0 0 0 0 200210 1 0 0 0 0 200428 1 0 0 0 0 201205 1 0 0 0 0 201207 1 0 0 0 0 201429 1 0 0 0 0 203204 1 0 0 0 0 203208 1 0 0 0 0 203430 1 0 0 0 0 204206 1 0 0 0 0 204431 1 0 0 0 0 204432 1 0 0 0 0 205209 1 0 0 0 0 205433 1 0 0 0 0 205434 1 0 0 0 0 206211 1 0 0 0 0 206212 1 0 0 0 0 206437 1 0 0 0 0 209213 1 0 0 0 0 209441 1 0 0 0 0 209442 1 0 0 0 0 210443 1 0 0 0 0 210444 1 0 0 0 0 211448 1 0 0 0 0 211449 1 0 0 0 0 211450 1 0 0 0 0 212451 1 0 0 0 0 212452 1 0 0 0 0 212453 1 0 0 0 0 213454 1 0 0 0 0 213455 1 0 0 0 0 214215 1 0 0 0 0 215459 1 0 0 0 0 215460 1 0 0 0 0 217218 1 0 0 0 0 218465 1 0 0 0 0 218466 1 0 0 0 0 M END $$$$ XEO02641 Bromohexylmaleic anhydride -OEChem-04222010202D 27 27 0 0 0 0 0 0 0999 V2000 8.3347 0.4694 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 -1.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 -0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 -1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 1.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 1.7699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 0.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.7976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 0.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 0.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.0654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 2.1502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 2.4744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 2.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 1.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ XEO02654 Butane-1,4-diamine -OEChem-04222009252D 18 17 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ XEO02660 Butyl gallate -OEChem-04222009392D 30 30 0 0 0 0 0 0 0999 V2000 3.7320 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END $$$$ XEO02670 C16-33 peptide -OEChem-04222010032D 14 13 0 1 0 0 0 0 0999 V2000 5.4641 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ XEO02685 Cadmium Ion -OEChem-04222009562D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END $$$$ XEO02705 CAMA peptide -OEChem-04222010212D 19 16 0 1 0 0 0 0 0999 V2000 3.4030 0.0000 0.0000 As 0 0 3 0 0 0 0 0 0 0 0 0 6.8671 -0.0000 0.0000 As 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 0.0000 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 0.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6771 1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 3 3 2 6 -1 7 -1 M END $$$$ XEO02713 Carbonyl cyanide m-chlorophenylhydrazone -OEChem-04222009272D 19 19 0 0 0 0 0 0 0999 V2000 2.0000 -2.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 13 3 0 0 0 0 5 14 3 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ XEO02714 Carboxymethyl chitosan -OEChem-04222010212D 74 76 0 1 0 0 0 0 0999 V2000 7.7331 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5991 -1.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 0.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -1.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 1.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 2.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5950 0.0000 C 0 0 1 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 4.2690 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 1.4050 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 8.0622 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0212 -4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 -3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 24 2 1 1 0 0 0 21 3 1 1 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 20 6 1 1 0 0 0 6 56 1 0 0 0 0 25 7 1 1 0 0 0 7 65 1 0 0 0 0 28 8 1 1 0 0 0 8 66 1 0 0 0 0 30 9 1 6 0 0 0 9 67 1 0 0 0 0 10 32 1 0 0 0 0 10 68 1 0 0 0 0 33 11 1 1 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 74 1 0 0 0 0 14 36 2 0 0 0 0 19 15 1 6 0 0 0 15 36 1 0 0 0 0 15 54 1 0 0 0 0 26 16 1 6 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 29 17 1 6 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 32 1 1 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 29 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 34 1 1 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 33 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 35 1 1 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 55 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END $$$$ XEO02716 Carminic acid -OEChem-04222010172D 55 58 0 1 0 0 0 0 0999 V2000 10.4601 0.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3357 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0639 -0.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0562 1.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1844 2.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4639 -2.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -2.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -0.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 0.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4639 -0.1259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3319 -0.6225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1960 -0.1192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1921 0.8808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3242 1.3775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5998 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3203 2.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -2.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 -2.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7262 0.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 -0.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1984 -0.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7302 0.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 1.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1060 2.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7102 2.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8739 -1.9304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5997 -0.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5943 1.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1820 3.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 1.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4615 -2.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -2.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -3.5008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 0.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 1.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 0.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -2.7942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3104 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 15 2 1 1 0 0 0 2 43 1 0 0 0 0 16 3 1 6 0 0 0 3 44 1 0 0 0 0 17 4 1 1 0 0 0 4 45 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 25 1 0 0 0 0 8 50 1 0 0 0 0 9 26 2 0 0 0 0 10 28 2 0 0 0 0 11 33 1 0 0 0 0 11 54 1 0 0 0 0 12 35 1 0 0 0 0 12 55 1 0 0 0 0 13 35 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 1 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 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 18 20 1 6 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 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 28 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END $$$$ XEO02717 Carnitine hydrochloride -OEChem-04222009342D 28 26 0 1 0 0 0 0 0999 V2000 2.8850 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.1350 2.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.9030 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2690 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.9030 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5369 3.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 4.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 3.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 5.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 5.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 4.8779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.5930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 4.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ XEO02722 Carolacton -OEChem-04222010212D 73 73 0 1 0 0 0 0 0999 V2000 6.3301 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.4050 0.0000 C 0 0 1 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 7.1962 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -1.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -2.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 -2.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 -3.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -2.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 -4.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -3.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -3.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 3.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 4.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 21 2 1 1 0 0 0 2 33 1 0 0 0 0 3 20 2 0 0 0 0 25 4 1 1 0 0 0 4 68 1 0 0 0 0 28 5 1 1 0 0 0 5 69 1 0 0 0 0 6 27 2 0 0 0 0 7 32 1 0 0 0 0 7 73 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 1 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 6 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 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 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 1 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 1 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 6 0 0 0 19 48 1 0 0 0 0 21 31 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 30 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END $$$$ XEO02731 Cathelicidin -OEChem-04222010192D 658662 0 1 0 0 0 0 0999 V2000 15.4415 12.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 13.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0378 12.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 15.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 16.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9889 12.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 13.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0500 10.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7320 12.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 15.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9306 6.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 11.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 11.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 16.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 14.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 13.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5269 6.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4779 6.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0743 5.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8448 3.7831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6859 5.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0958 8.7761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1569 6.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.2610 10.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.2395 7.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.3221 9.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1784 9.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.3436 12.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.4047 10.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.9611 5.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3557 9.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.3095 2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.4289 5.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9520 9.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.9058 1.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.8326 5.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.7864 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.4383 10.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2794 12.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.3828 -2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3002 -3.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.3123 -5.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.2633 -5.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.1412 -1.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.8597 -5.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.7402 -9.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9482 -10.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.2653 -12.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.3454 -10.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.2872 -12.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.0437 -14.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.3782 -15.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.2191 -13.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9768 14.3384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 14.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3436 12.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4537 10.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 14.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 11.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3558 9.8588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 14.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 9.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4658 8.2627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8671 9.7451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 14.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4262 13.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3679 7.6446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4443 5.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0132 7.6957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9090 3.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7501 4.9170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9153 7.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5605 7.1288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9979 8.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.7257 9.2895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.1631 10.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6431 8.2091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0805 9.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.8084 10.3698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 11.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.2457 11.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7626 11.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.9278 13.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.8910 11.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.6553 5.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.8448 3.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.2578 9.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.0284 7.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.2116 1.4619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.2978 13.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.7347 5.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.3679 7.5887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.3217 -0.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6036 13.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.4630 15.6207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7688 15.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.6886 -2.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.7986 -3.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.1353 3.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.1655 -6.2611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.6032 3.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.2755 -7.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.6122 -0.0321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.6424 -10.1226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.2540 -10.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.0891 -3.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.0582 -12.0789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.6254 -14.0119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.0000 -13.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 74.6836 -12.4062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.2216 -11.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.7187 -12.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.5598 -11.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 14.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1677 15.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1459 15.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6459 15.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1357 13.0512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1847 13.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 14.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8789 13.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 14.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8299 13.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6710 14.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 13.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2947 11.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5026 10.7859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7595 10.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 14.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 12.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9674 9.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5991 11.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 14.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2242 8.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9184 8.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1968 11.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 15.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1479 10.8370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8671 14.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8910 11.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 16.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 14.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7331 10.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3068 9.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5147 8.5717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0010 13.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6831 12.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7716 7.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 14.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 12.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9795 6.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6737 7.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6248 6.9755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2364 6.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 14.7451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8327 5.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 11.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0895 5.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 15.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 14.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2974 4.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1385 5.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3190 7.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0621 8.0048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7011 4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8542 8.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5973 9.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2211 6.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1721 6.4086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3894 10.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5484 9.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3801 5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6095 7.4378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.1326 11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2915 10.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8663 6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0836 10.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4016 8.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2547 7.4889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6369 4.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4627 6.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1447 9.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3037 7.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4200 9.6496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.6279 8.6714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.4137 6.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9368 10.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6921 8.5182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.7747 9.5985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7195 5.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5668 10.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9489 7.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5789 8.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4689 9.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4842 9.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3373 8.5692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 46.8573 10.6788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.8847 8.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6216 5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 10.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0315 8.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1142 10.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3863 8.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2273 10.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6494 11.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5453 7.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3099 11.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6157 10.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7868 7.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3925 12.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5026 10.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.0194 11.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4963 7.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5515 11.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7105 9.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1846 13.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6615 9.4428 0.0000 C 0 0 0 0 0 0 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0 0 0 270277 1 0 0 0 0 270575 1 0 0 0 0 271278 1 0 0 0 0 271577 1 0 0 0 0 271578 1 0 0 0 0 272579 1 0 0 0 0 272580 1 0 0 0 0 275584 1 0 0 0 0 275585 1 0 0 0 0 276279 1 0 0 0 0 276586 1 0 0 0 0 276587 1 0 0 0 0 278282 1 0 0 0 0 278588 1 0 0 0 0 278589 1 0 0 0 0 279283 1 0 0 0 0 279592 1 0 0 0 0 279593 1 0 0 0 0 280281 1 0 0 0 0 280284 1 0 0 0 0 280596 1 0 0 0 0 282597 1 0 0 0 0 282598 1 0 0 0 0 283601 1 0 0 0 0 283602 1 0 0 0 0 284287 1 0 0 0 0 284603 1 0 0 0 0 284604 1 0 0 0 0 285286 1 0 0 0 0 285289 1 0 0 0 0 285608 1 0 0 0 0 287295 2 0 0 0 0 287296 1 0 0 0 0 288290 1 0 0 0 0 288301 1 0 0 0 0 288612 1 0 0 0 0 289297 1 0 0 0 0 289613 1 0 0 0 0 289614 1 0 0 0 0 290291 1 0 0 0 0 290615 1 0 0 0 0 290616 1 0 0 0 0 291303 1 0 0 0 0 291304 1 0 0 0 0 291617 1 0 0 0 0 292293 1 0 0 0 0 292299 1 0 0 0 0 292619 1 0 0 0 0 293294 1 0 0 0 0 293620 1 0 0 0 0 293621 1 0 0 0 0 294307 1 0 0 0 0 294308 1 0 0 0 0 294622 1 0 0 0 0 295305 1 0 0 0 0 295624 1 0 0 0 0 296306 2 0 0 0 0 296625 1 0 0 0 0 297312 2 0 0 0 0 297313 1 0 0 0 0 298300 1 0 0 0 0 298309 1 0 0 0 0 298626 1 0 0 0 0 303627 1 0 0 0 0 303628 1 0 0 0 0 303629 1 0 0 0 0 304630 1 0 0 0 0 304631 1 0 0 0 0 304632 1 0 0 0 0 305311 2 0 0 0 0 305633 1 0 0 0 0 306311 1 0 0 0 0 306634 1 0 0 0 0 307635 1 0 0 0 0 307636 1 0 0 0 0 307637 1 0 0 0 0 308638 1 0 0 0 0 308639 1 0 0 0 0 308640 1 0 0 0 0 309317 1 0 0 0 0 309641 1 0 0 0 0 309642 1 0 0 0 0 310314 1 0 0 0 0 310645 1 0 0 0 0 310646 1 0 0 0 0 311647 1 0 0 0 0 312315 1 0 0 0 0 312650 1 0 0 0 0 313316 2 0 0 0 0 313651 1 0 0 0 0 315318 2 0 0 0 0 315654 1 0 0 0 0 316318 1 0 0 0 0 316655 1 0 0 0 0 318657 1 0 0 0 0 M END $$$$ XEO02747 Cathelicidin-PY -OEChem-04222010082D 29 29 0 1 0 0 0 0 0999 V2000 3.7320 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 6 5 1 1 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO02766 Cecropin-B -OEChem-04222010182D 572575 0 1 0 0 0 0 0999 V2000 49.1490 -0.8940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.4217 14.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6136 17.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1811 12.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1156 13.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1919 14.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7027 13.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0624 12.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2047 10.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0731 14.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7918 10.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 12.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2938 7.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.0235 -1.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2697 -0.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.9626 -3.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.3307 1.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.2088 -1.9347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.9016 -5.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5745 7.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.9911 -8.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 9.1749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5135 6.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.0845 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2673 4.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.1095 -2.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.9732 -10.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.2064 2.9531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.7559 -3.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3916 2.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2337 4.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.4526 4.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.6410 -10.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 7.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6495 6.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1454 1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9753 5.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5705 6.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 4.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 2.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 -0.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 -3.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0065 16.5596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7154 14.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3596 15.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0701 14.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5967 13.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0956 13.3534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4487 12.1438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9513 13.3674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1847 10.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 12.4281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5378 8.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6276 10.2058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.9806 -1.4772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9436 11.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.6054 -1.8091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6664 -0.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.9196 -3.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2738 6.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.0415 0.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.2553 -4.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.2803 -7.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.2244 4.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.8492 4.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.3268 -9.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9102 6.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.7273 1.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 8.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.7379 -5.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.3519 -12.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.8481 1.9930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.1634 3.3655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.1025 1.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7883 3.0337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.3949 -14.1255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.9700 5.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8422 9.1137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1580 6.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.1943 -6.1943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.9767 -12.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1491 3.5286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.3443 6.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.2314 0.5140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 3.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4850 10.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.4019 -16.9819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.1313 10.2705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 1.3857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.9423 -0.6428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.5886 -1.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.8823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 0.0111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -2.1652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3106 15.8415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4126 16.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5535 17.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5386 17.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4826 14.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9966 16.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3696 15.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7763 14.5585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0092 13.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6044 15.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3029 13.6193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4749 12.6343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7326 14.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7077 11.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7226 14.2813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3638 13.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4140 12.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8797 11.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3397 15.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6576 13.6652 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4587 12.2847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0857 13.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8416 11.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8904 13.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4856 14.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8516 11.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1842 12.7259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8117 11.0751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8217 11.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3561 11.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4287 11.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2346 10.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2451 13.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5477 9.0786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9307 8.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2446 10.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5890 11.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2952 11.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1747 10.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0557 12.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4188 11.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 12.7717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3669 13.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9407 8.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4278 14.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3037 7.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6234 0.2176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 58.3127 -0.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7717 12.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3237 7.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6269 -2.0153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2558 15.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 13.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.9555 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9108 8.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.3162 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3342 -0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9591 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 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-OEChem-04222009552D 49 52 0 1 0 0 0 0 0999 V2000 8.5991 -1.2307 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5935 -2.2693 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1791 0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.2693 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4651 2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4063 -0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1791 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2693 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4734 -0.7349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4734 0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1455 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8512 -1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8176 -1.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1779 -0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1764 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4333 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6834 -1.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -1.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -0.6231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -1.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0174 -2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3426 -2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1120 -2.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8413 -0.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 -0.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0116 -1.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 2 31 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 13 9 1 1 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 18 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 30 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 6 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 21 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 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 31 47 1 0 0 0 0 M CHG 2 4 -1 10 1 M END $$$$ XEO02780 Cefixime -OEChem-04222010132D 45 47 0 1 0 0 0 0 0999 V2000 4.5981 0.4227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4322 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 2.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4053 1.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6229 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -4.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 -2.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1780 0.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 -1.2072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1769 0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8063 1.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4724 0.9185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4724 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8166 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5924 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1754 0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 -2.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0677 -3.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 0.1012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 0.3464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5587 -1.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -2.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -2.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4185 1.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5853 2.2486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2444 -4.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 45 1 0 0 0 0 9 30 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 16 11 1 1 0 0 0 11 22 1 0 0 0 0 11 33 1 0 0 0 0 12 24 2 0 0 0 0 13 26 1 0 0 0 0 13 28 2 0 0 0 0 14 28 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 31 1 6 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 27 40 1 0 0 0 0 29 30 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 M END $$$$ XEO02781 Cefmetazole -OEChem-04222009572D 47 49 0 1 0 0 0 0 0999 V2000 7.0468 -0.5707 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9175 -1.8131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9190 -1.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6267 1.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 2.9293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9175 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.9293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9211 -0.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 1.0225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 2.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9140 -3.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.0707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9211 -0.0749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9211 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4193 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 -1.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 0.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4157 -2.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -0.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2322 0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9687 -0.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 1.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7431 -1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5144 -1.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -2.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0023 -0.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3129 -0.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.5493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5006 -1.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8111 -1.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 0.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -0.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -0.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 17 4 1 6 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 42 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 27 2 0 0 0 0 13 14 2 0 0 0 0 15 30 3 0 0 0 0 16 17 1 0 0 0 0 16 31 1 6 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 26 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ XEO02782 Cefotaxime -OEChem-04222009272D 47 49 0 1 0 0 0 0 0999 V2000 6.3301 -0.4081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1643 -0.9037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 1.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.0919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1373 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -2.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9101 -0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3214 -2.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 0.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5384 0.8386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.0919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2044 0.0877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2044 1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8765 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5486 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9075 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7662 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -0.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9654 -0.4843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7484 -1.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 -2.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -3.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6045 -4.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 -3.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1505 0.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3174 1.4179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 26 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 12 24 2 3 0 0 0 13 25 1 0 0 0 0 13 29 2 0 0 0 0 14 29 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 M END $$$$ XEO02783 Cefotiam -OEChem-04222009572D 57 60 0 1 0 0 0 0 0999 V2000 8.6956 -1.3894 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 0.1106 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.5297 -1.8850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2755 0.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 2.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 2.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5028 -0.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 0.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2755 -1.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 0.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -2.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2744 -0.8642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 1.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 1.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9038 -0.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5616 -0.8894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5699 -0.8936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5699 0.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6956 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6956 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2420 -1.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9476 -2.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9141 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -0.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6900 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2729 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7799 -1.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3309 -1.4656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2190 -0.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 -1.4720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1138 -2.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 1.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 1.0855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4390 -2.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2085 -2.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 2.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -1.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6562 -3.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.7808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -2.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -3.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -2.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5160 -0.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6828 0.4366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 44 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 18 9 1 1 0 0 0 9 25 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 27 1 0 0 0 0 12 32 2 0 0 0 0 13 15 1 0 0 0 0 13 28 2 0 0 0 0 14 15 2 0 0 0 0 16 32 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 6 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 31 2 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END $$$$ XEO02784 Cefoxitin -OEChem-04222010052D 45 47 0 1 0 0 0 0 0999 V2000 6.8671 -0.6471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 -2.8022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 1.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7378 -1.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7414 -0.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7414 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.1471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7414 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2396 -1.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8723 -1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 -1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7378 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7321 -1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9380 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0710 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 -0.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0525 0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.0395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.8278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 -1.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3347 -1.9584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1812 -2.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8226 -0.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 -0.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5039 -3.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0049 -4.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 13 3 1 6 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 26 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 26 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 29 1 6 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END $$$$ XEO02786 Ceftazidime hydrate -OEChem-04222010152D 74 72 0 1 0 0 0 0 0999 V2000 7.9422 5.1245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5195 5.5954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5221 7.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 8.6245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8082 8.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7494 6.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9670 3.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1510 0.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4789 1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6335 13.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6335 15.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6335 10.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 9.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8082 6.6245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5221 4.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 6.6245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9334 3.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9366 4.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7092 4.2687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8082 5.6245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8165 5.6204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8165 6.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9422 7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 6.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9422 8.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4886 5.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1942 4.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 7.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1607 4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 6.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 5.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5210 5.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7062 2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7763 4.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6716 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4454 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 4.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 5.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 5.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 5.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 4.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 7.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 7.5995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 7.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 5.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 6.9345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 4.5045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 5.3145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1844 6.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5099 1.4131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2701 1.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8333 2.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9025 3.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5791 1.9348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1918 4.6578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8049 3.6561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1704 13.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 13.4373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1704 15.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 15.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1704 10.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 10.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 6.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 9.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 37 1 0 0 0 0 2 39 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 42 1 0 0 0 0 8 64 1 0 0 0 0 9 42 2 0 0 0 0 10 65 1 0 0 0 0 10 66 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 69 1 0 0 0 0 12 70 1 0 0 0 0 13 71 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 0 0 0 0 14 74 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 22 16 1 1 0 0 0 16 29 1 0 0 0 0 16 47 1 0 0 0 0 17 27 1 0 0 0 0 17 31 2 0 0 0 0 17 32 1 0 0 0 0 18 30 2 0 0 0 0 19 33 1 0 0 0 0 19 39 2 0 0 0 0 20 39 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 6 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 50 1 0 0 0 0 32 35 2 0 0 0 0 32 51 1 0 0 0 0 33 37 2 0 0 0 0 34 36 2 0 0 0 0 34 52 1 0 0 0 0 35 36 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 37 55 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 40 56 1 0 0 0 0 40 57 1 0 0 0 0 40 58 1 0 0 0 0 41 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 M CHG 2 4 -1 17 1 M END $$$$ XEO02787 Cefuroxime -OEChem-04222010142D 45 47 0 1 0 0 0 0 0999 V2000 6.8671 -0.6340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 1.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6743 0.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8614 -1.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8919 -2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4470 -0.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8583 -2.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7414 -0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7414 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4135 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1191 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0856 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4459 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4444 -0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7012 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6311 -3.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9514 -0.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5023 -0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2853 -1.4452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1093 0.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8356 0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2796 -1.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0325 -3.3243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4694 -4.0846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2296 -3.6477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 37 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 24 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 25 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 15 11 1 1 0 0 0 11 22 1 0 0 0 0 11 34 1 0 0 0 0 12 23 2 0 0 0 0 13 25 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 6 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END $$$$ XEO02801 Cephalexin -OEChem-04222009562D 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 $$$$ XEO02823 Chelerythrine -OEChem-04222009272D 44 48 0 0 0 0 0 0 0999 V2000 2.6079 0.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9752 -2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7866 -1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 -0.5081 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2596 0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8393 -2.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6507 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 -1.6558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 2.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -0.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 3.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 3.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 1.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 -1.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.5385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4436 0.8789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.9482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 1.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5272 -3.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -2.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1513 -2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9628 -1.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1864 -0.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3386 0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 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 M CHG 1 5 1 M END $$$$ XEO02830 Chlorhexidine -OEChem-04222010162D 64 65 0 0 0 0 0 0 0999 V2000 18.4545 0.3450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 18 1 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 52 1 0 0 0 0 11 21 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 22 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 M END $$$$ XEO02831 Chlorhexidine acetate -OEChem-04222009332D 80 79 0 0 0 0 0 0 0999 V2000 1.4030 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.9914 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3617 10.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3617 14.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 9.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 13.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 5.5000 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 12.6613 5.5000 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 14.3933 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3933 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1254 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1254 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6297 10.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6297 14.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 10.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4957 14.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2006 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 6.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 5.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5957 5.0250 0.0000 H 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 2.5981 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 6.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6623 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2594 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 11.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 11.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 10.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 15.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 15.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 14.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8987 10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8987 14.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 41 1 0 0 0 0 3 79 1 0 0 0 0 4 42 1 0 0 0 0 4 80 1 0 0 0 0 5 41 2 0 0 0 0 6 42 2 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 23 1 0 0 0 0 9 25 2 3 0 0 0 10 24 1 0 0 0 0 10 26 2 3 0 0 0 11 23 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 24 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 25 1 0 0 0 0 13 27 1 0 0 0 0 13 59 1 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 14 60 1 0 0 0 0 15 25 1 0 0 0 0 15 61 1 0 0 0 0 15 62 1 0 0 0 0 16 26 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 35 2 0 0 0 0 31 67 1 0 0 0 0 32 36 2 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 33 69 1 0 0 0 0 34 38 2 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END $$$$ XEO02834 Chlorpromazine -OEChem-04222009272D 40 42 0 0 0 0 0 0 0999 V2000 8.1962 -0.9585 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.9827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 5.2766 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 1.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 2.0999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 3.6373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 3.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 2.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.9804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 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 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END $$$$ XEO02836 Chromate -OEChem-04222009552D 5 4 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 Cr 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END $$$$ XEO02847 Cinnamon oil -OEChem-04222010152D 43 43 0 0 0 0 0 0 0999 V2000 2.2690 5.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 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 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 10.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 10.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 10.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 11.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 9.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 9.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 8.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 12.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 13.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 2.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 10.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 10.5869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 12.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 8.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 8.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 8.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 11.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 13.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 13.8969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 13.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 10 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 6 9 2 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 10 15 2 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 29 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 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END $$$$ XEO02849 Ciprofloxacin lactate -OEChem-04222010032D 54 56 0 1 0 0 0 0 0999 V2000 2.3422 4.5008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 5.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4704 3.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6044 5.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 9.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 9.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 10.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 2.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 2.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 1.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 2.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 2.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 3.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 4.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 4.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 0.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6044 4.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 9.1096 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0707 8.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 9.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 0.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4800 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 0.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 2.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 3.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 5.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 3.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 0.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 0.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.1337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0073 4.2866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 9.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 8.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 7.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 8.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 9.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 9.4196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 20 2 0 0 0 0 3 27 1 0 0 0 0 3 48 1 0 0 0 0 4 27 2 0 0 0 0 5 28 1 0 0 0 0 5 53 1 0 0 0 0 6 30 1 0 0 0 0 6 54 1 0 0 0 0 7 30 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 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 17 2 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END $$$$ XEO02852 Cis-2-dodecenoic acid -OEChem-04222010132D 36 35 0 0 0 0 0 0 0999 V2000 2.5369 3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -1.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 -1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 -0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -2.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -2.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 2.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 36 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 M END $$$$ XEO02856 Citropin 1.1 -OEChem-04222010172D 245245 0 1 0 0 0 0 0999 V2000 28.8468 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5070 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1051 -3.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9808 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 5.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6410 -2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7846 -3.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.3731 -3.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.1051 -5.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7128 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7128 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1147 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8468 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8468 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1147 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3109 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5788 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4449 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5167 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8468 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6506 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2487 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6506 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4449 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1769 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9186 2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5263 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1244 0.9050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6506 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0429 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 0.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1244 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3827 4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 2.9050 0.0000 C 0 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0 0 0 0 0 0 0 0 0 5.8216 -0.2738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8216 -1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 0.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 2.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 3.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 2.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 3.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 0.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 -2.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 0.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 -0.6918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6793 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8133 0.3114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8133 -1.8674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6793 -1.7302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 -0.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 1.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6124 -3.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -0.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 1.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 4.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7430 1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 3.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 14 9 1 1 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 21 2 0 0 0 0 11 14 1 0 0 0 0 11 30 1 6 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 6 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END $$$$ XEO02886 CM2 peptide -OEChem-04222010142D 106107 0 1 0 0 0 0 0999 V2000 7.3431 -3.0962 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 -2.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 -2.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 -2.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1352 -4.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -2.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 -0.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 2.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 0.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 4.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 5.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2320 5.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8431 -1.5573 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.0249 -1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 -3.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8345 2.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -1.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -1.5573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1000 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 0.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0996 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5759 1.2602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4309 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 -0.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -4.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8083 0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6439 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -3.6229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3259 -4.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -2.2178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9976 -0.7227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7821 -1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -5.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -5.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 -6.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5706 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 -6.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 3.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 2.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 5.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 -1.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2810 -3.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -2.9691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 -0.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 -1.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1295 -3.2634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7039 -4.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 0.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2289 0.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 -1.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0341 -1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4253 1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0494 -0.7051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 -0.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1883 -0.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 1.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7301 1.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0447 1.5517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5590 1.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1924 0.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -3.6582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 0.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -2.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -0.2534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -3.5715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -1.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 0.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2980 3.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 -5.8893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -0.6169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4280 0.1198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 -0.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -5.2013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 1.4551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2352 1.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -7.1358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -6.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 4.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 3.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 2.0069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 2.7351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 3.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 2.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 2.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 2.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6189 3.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 4.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 4.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 3.7907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 6.5468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 2 55 1 0 0 0 0 3 14 1 0 0 0 0 3 56 1 0 0 0 0 4 15 1 0 0 0 0 4 59 1 0 0 0 0 5 28 1 0 0 0 0 5 60 1 0 0 0 0 6 31 1 0 0 0 0 6 36 1 0 0 0 0 7 30 2 0 0 0 0 8 42 1 0 0 0 0 8 49 1 0 0 0 0 9 39 2 0 0 0 0 10 42 2 0 0 0 0 11 45 2 0 0 0 0 12 53 1 0 0 0 0 12106 1 0 0 0 0 13 53 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 34 1 0 0 0 0 16 80 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 17 84 1 0 0 0 0 18 35 1 0 0 0 0 18 39 1 0 0 0 0 18 86 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 26 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 25 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 23 65 1 1 0 0 0 24 37 2 0 0 0 0 24 66 1 0 0 0 0 25 29 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 33 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 32 1 0 0 0 0 28 38 2 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 32 41 2 0 0 0 0 33 35 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 39 1 0 0 0 0 34 78 1 1 0 0 0 35 42 1 0 0 0 0 35 79 1 1 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 40 1 0 0 0 0 37 83 1 0 0 0 0 38 44 1 0 0 0 0 38 85 1 0 0 0 0 40 43 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 46 1 0 0 0 0 41 89 1 0 0 0 0 43 48 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 46 2 0 0 0 0 44 92 1 0 0 0 0 45 47 1 0 0 0 0 46 93 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 48 50 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 50 51 1 0 0 0 0 50100 1 0 0 0 0 50101 1 0 0 0 0 51 52 1 0 0 0 0 51102 1 0 0 0 0 51103 1 0 0 0 0 52 53 1 0 0 0 0 52104 1 0 0 0 0 52105 1 0 0 0 0 M END $$$$ XEO02887 CM3 peptide -OEChem-04222010102D 67 71 0 1 0 0 0 0 0999 V2000 4.3198 3.9746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 2.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 4.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 2.4400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2022 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1304 -4.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -5.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 3.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 -2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -3.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7410 -3.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3425 -2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3425 -5.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7410 -4.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8659 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6629 -5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -2.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4765 -1.4774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 -2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 5.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 66 1 0 0 0 0 5 35 1 0 0 0 0 5 67 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 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 6 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 1 0 0 0 8 37 1 0 0 0 0 9 14 1 6 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 33 1 0 0 0 0 22 54 1 0 0 0 0 23 34 2 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 31 1 0 0 0 0 25 57 1 0 0 0 0 26 32 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 M END $$$$ XEO02888 CM4 peptide -OEChem-04222010102D 64 68 0 1 0 0 0 0 0999 V2000 6.0682 0.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 2.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 4.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -3.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 2.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0682 2.7094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.2094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2022 2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4554 -3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0734 -3.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 -4.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7644 -4.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2644 -2.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 -1.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 2.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 3.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 3.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 3.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 3.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1454 -3.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8890 -4.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6398 -4.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3834 -3.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1580 -4.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8292 -5.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6996 -5.4460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3709 -4.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -2.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4765 -1.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 4.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 0.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 1.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -0.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -1.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 -2.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 0.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 1.0194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.3994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 63 1 0 0 0 0 4 33 1 0 0 0 0 4 64 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 6 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 1 0 0 0 7 35 1 0 0 0 0 8 13 1 6 0 0 0 8 36 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 20 2 0 0 0 0 10 21 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 22 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 26 2 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 31 1 0 0 0 0 20 51 1 0 0 0 0 21 32 2 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 29 1 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 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 M END $$$$ XEO02889 CM5 peptide -OEChem-04222010132D 76 78 0 1 0 0 0 0 0999 V2000 6.0010 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7953 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7953 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8512 4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4526 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 2.5473 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 8.5991 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 5.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 5.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4058 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 -0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 19 1 1 6 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 22 4 1 1 0 0 0 4 33 1 0 0 0 0 14 5 1 1 0 0 0 5 70 1 0 0 0 0 18 6 1 6 0 0 0 6 71 1 0 0 0 0 21 7 1 6 0 0 0 7 72 1 0 0 0 0 25 8 1 1 0 0 0 8 73 1 0 0 0 0 27 9 1 6 0 0 0 9 74 1 0 0 0 0 10 30 1 0 0 0 0 10 75 1 0 0 0 0 11 34 1 0 0 0 0 11 76 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 30 1 1 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 29 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 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 34 1 1 0 0 0 28 57 1 0 0 0 0 29 31 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 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END $$$$ XEO02898 Cobalt Ion -OEChem-04222010022D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Co 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END $$$$ XEO02899 Coladonin -OEChem-04222010152D 58 61 0 1 0 0 0 0 0999 V2000 2.5369 3.6288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6187 -2.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4768 -4.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 3.1288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 1.5942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.1288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0290 3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 4.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 4.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -1.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 -1.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8429 -2.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6147 -3.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7067 -4.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 3.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 1.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4226 4.1425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 4.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.2365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 1.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 3.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 4.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 5.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 4.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 4.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 5.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 4.8049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 0.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 0.0141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 0.9847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 1.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -1.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -1.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 -2.7093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -4.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 -5.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 1 51 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 6 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 1 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 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 49 1 0 0 0 0 18 50 1 0 0 0 0 19 52 1 0 0 0 0 19 53 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 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 M END $$$$ XEO02903 Colistin -OEChem-04222010122D 179179 0 1 0 0 0 0 0999 V2000 20.9672 4.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5081 1.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2446 4.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7037 1.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2541 -2.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3266 -1.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5444 -5.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3664 -4.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6575 -3.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6784 -4.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8939 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6598 -3.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4232 2.6535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6059 3.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7693 0.0557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1060 1.9226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4448 0.1239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7895 -2.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4223 -2.7012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3313 -1.4676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1059 -3.8669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7780 -2.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 -3.7526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5391 4.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3250 -0.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0527 -5.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0121 1.2268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -1.0582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6059 3.4428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.1058 1.9226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7421 4.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9228 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9522 5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8318 3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5688 3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7886 2.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5659 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7011 -0.9420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6430 3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4425 0.0557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0884 6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0261 4.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1575 3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6488 4.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9239 3.9143 0.0000 C 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.9823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.2923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.4706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 15 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 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO02953 Crocin -OEChem-04222010112D 132135 0 1 0 0 0 0 0999 V2000 4.2690 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -9.5000 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 24.1876 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9914 -7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9914 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5895 -5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4555 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1254 -8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5895 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3215 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3215 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2594 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2594 -7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3419 -7.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3419 -7.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 4.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2390 -5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8060 -4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7749 -8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2390 -6.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3216 -4.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 5.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3216 -7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 7.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 7.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4823 -5.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2323 -5.8504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9496 7.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 4.8505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5626 -6.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9376 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5069 -8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0740 -4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 10.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -10.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 3.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8371 -4.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1146 8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7438 -8.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 7.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 -8.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8467 5.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8467 5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0118 -5.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0118 -5.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -6.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6817 3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1768 -3.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8467 3.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0118 -3.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5477 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3108 -2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2797 -2.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2797 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4137 0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4448 -0.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2797 -0.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 39 1 0 0 0 0 2 36 1 0 0 0 0 2 40 1 0 0 0 0 3 25 1 0 0 0 0 3 45 1 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 35 1 0 0 0 0 5 43 1 0 0 0 0 6 36 1 0 0 0 0 6 44 1 0 0 0 0 7 27 1 0 0 0 0 7 97 1 0 0 0 0 8 28 1 0 0 0 0 8 98 1 0 0 0 0 9 29 1 0 0 0 0 9 99 1 0 0 0 0 10 30 1 0 0 0 0 10100 1 0 0 0 0 11 31 1 0 0 0 0 11101 1 0 0 0 0 12 32 1 0 0 0 0 12102 1 0 0 0 0 13 33 1 0 0 0 0 13103 1 0 0 0 0 14 34 1 0 0 0 0 14104 1 0 0 0 0 15 37 1 0 0 0 0 15105 1 0 0 0 0 16 38 1 0 0 0 0 16106 1 0 0 0 0 17 41 1 0 0 0 0 17107 1 0 0 0 0 18 42 1 0 0 0 0 18108 1 0 0 0 0 19 45 1 0 0 0 0 19 49 1 0 0 0 0 20 46 1 0 0 0 0 20 50 1 0 0 0 0 21 47 1 0 0 0 0 21109 1 0 0 0 0 22 48 1 0 0 0 0 22110 1 0 0 0 0 23 49 2 0 0 0 0 24 50 2 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 25 69 1 1 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 70 1 1 0 0 0 27 33 1 0 0 0 0 27 71 1 6 0 0 0 28 34 1 0 0 0 0 28 72 1 6 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 29 73 1 1 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 30 74 1 1 0 0 0 31 37 1 0 0 0 0 31 75 1 6 0 0 0 32 38 1 0 0 0 0 32 76 1 6 0 0 0 33 41 1 0 0 0 0 33 77 1 1 0 0 0 34 42 1 0 0 0 0 34 78 1 1 0 0 0 35 79 1 6 0 0 0 36 80 1 6 0 0 0 37 39 1 0 0 0 0 37 81 1 1 0 0 0 38 40 1 0 0 0 0 38 82 1 1 0 0 0 39 47 1 0 0 0 0 39 83 1 6 0 0 0 40 48 1 0 0 0 0 40 84 1 6 0 0 0 41 45 1 0 0 0 0 41 85 1 6 0 0 0 42 46 1 0 0 0 0 42 86 1 6 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 1 0 0 0 46 92 1 1 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 55 2 0 0 0 0 52 54 1 0 0 0 0 52 56 2 0 0 0 0 53111 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 54114 1 0 0 0 0 54115 1 0 0 0 0 54116 1 0 0 0 0 55 57 1 0 0 0 0 55117 1 0 0 0 0 56 58 1 0 0 0 0 56118 1 0 0 0 0 57 59 2 0 0 0 0 57119 1 0 0 0 0 58 60 2 0 0 0 0 58120 1 0 0 0 0 59 61 1 0 0 0 0 59121 1 0 0 0 0 60 62 1 0 0 0 0 60122 1 0 0 0 0 61 63 1 0 0 0 0 61 65 2 0 0 0 0 62 64 1 0 0 0 0 62 66 2 0 0 0 0 63123 1 0 0 0 0 63124 1 0 0 0 0 63125 1 0 0 0 0 64126 1 0 0 0 0 64127 1 0 0 0 0 64128 1 0 0 0 0 65 67 1 0 0 0 0 65129 1 0 0 0 0 66 68 1 0 0 0 0 66130 1 0 0 0 0 67 68 2 0 0 0 0 67131 1 0 0 0 0 68132 1 0 0 0 0 M END $$$$ XEO03038 Cyclobutanamine -OEChem-04222010002D 14 14 0 0 0 0 0 0 0999 V2000 3.7071 0.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 0.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ XEO03040 Cynarin -OEChem-04222010152D 61 63 0 1 0 0 0 0 0999 V2000 10.2942 0.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 0.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -0.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7942 2.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7942 4.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.3065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -2.3065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2942 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2942 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 0.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2942 1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2942 1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7942 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2942 3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2942 3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -0.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -1.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 -1.4142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 -0.7239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -3.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 0.5964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4842 1.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1042 0.3886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6042 1.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1742 2.6576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9842 4.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1042 2.1206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4842 4.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 20 1 0 0 0 0 15 2 1 6 0 0 0 2 21 1 0 0 0 0 17 3 1 1 0 0 0 3 45 1 0 0 0 0 18 4 1 1 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 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 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 33 2 0 0 0 0 29 53 1 0 0 0 0 30 34 1 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 33 56 1 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ XEO03058 D-2-aminoadipic acid -OEChem-04222010042D 22 21 0 1 0 0 0 0 0999 V2000 6.3301 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 8 5 1 1 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO03072 Dalbavancin -OEChem-04222010192D 228240 0 1 0 0 0 0 0999 V2000 14.6151 2.3378 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.5392 -4.2435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.9632 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3356 -0.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9893 1.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2749 0.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5756 -1.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2488 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3465 2.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6094 0.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3299 -2.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 0.8478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4271 3.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7216 -2.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1563 -2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4478 3.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1564 1.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7850 -0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6090 -3.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7433 -7.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7585 -7.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3023 -5.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3755 -9.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3023 -10.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0197 1.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5876 1.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0286 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8889 -3.6255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3081 0.8445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0353 -0.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6094 -5.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4696 -8.0956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 2.1436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9923 -9.0655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6625 0.4711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6473 0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2901 -0.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3205 -0.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9480 -1.0609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.1422 0.0000 C 0 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23.6501 1.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8032 -5.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9799 -4.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 0.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8686 -0.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3305 -1.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8712 -0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.3115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6266 -4.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3660 1.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4047 3.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3032 4.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0225 3.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4378 -2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6970 -3.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5877 0.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7730 6.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8125 -5.2041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6071 -6.5249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.8084 -5.5454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 17.3547 -7.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8542 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6581 -6.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2211 -4.1094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8763 -0.0994 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1395 5.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 4.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 5.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 -0.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 3.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8673 -0.4540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9180 -1.4527 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2272 6.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -0.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4963 -4.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7981 -5.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -1.0910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.7522 -5.2460 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7717 7.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4144 0.5376 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9640 1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1534 -8.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4131 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9295 -1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0187 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 8.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7847 -1.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7306 -5.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9589 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1466 -6.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3237 4.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8671 -2.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0243 4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8950 2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0058 -6.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 9.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0483 5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3032 4.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5840 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2415 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2828 4.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1564 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3853 -4.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5021 2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7490 6.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0467 -6.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9974 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2401 -7.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5821 4.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2017 3.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7114 2.3209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.7391 -0.4540 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3219 -6.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6885 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5153 -8.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2404 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5562 -7.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7379 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5022 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9055 5.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1934 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4823 -7.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1753 -6.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9311 -7.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6797 -6.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4625 -6.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0698 -7.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8537 -7.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2368 -4.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8032 -6.2666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.4211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 4.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6340 5.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 4.6725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 3.8765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2298 6.4024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 5.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6257 -5.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -1.5434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -1.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 2.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 3.7342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4289 -0.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5768 -1.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 6.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7217 7.1938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 2.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 2.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1537 -4.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9280 -5.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 -1.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 0.8222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3389 -5.4466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 8.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 7.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6968 -0.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5318 -0.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -1.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8356 -0.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3166 -1.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0234 -2.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 8.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 8.9237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2389 -2.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -1.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5047 1.8499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4644 1.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 0.0795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5430 -6.3068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1815 -6.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7603 4.2702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9808 -5.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -2.8724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6391 5.0455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0522 5.5848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8094 1.7453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6797 2.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3853 1.9414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 9.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 9.9919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 9.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4335 5.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0204 4.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1039 4.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -3.8919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9682 4.5456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -3.3112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7763 -9.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3659 4.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3638 6.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7769 6.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2705 -3.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4713 -2.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8347 -7.6072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1325 4.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9589 5.4578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3841 -6.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7585 2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1309 0.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4263 3.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0192 -2.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7273 -6.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6605 -8.7233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3602 -4.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 -3.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1879 0.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1068 -8.2646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6613 -1.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3305 -0.5856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5874 6.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3535 5.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8817 2.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9925 3.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1227 3.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 -5.0285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2618 -4.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 3.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7853 7.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4745 1.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 66 1 0 0 0 0 2 47 2 0 0 0 0 3 62 2 0 0 0 0 4 71 1 0 0 0 0 4185 1 0 0 0 0 5 66 2 0 0 0 0 6 67 2 0 0 0 0 7 69 2 0 0 0 0 8 71 2 0 0 0 0 9 72 2 0 0 0 0 10 74 2 0 0 0 0 11 82 1 0 0 0 0 11194 1 0 0 0 0 12 77 2 0 0 0 0 13 80 2 0 0 0 0 14 91 2 0 0 0 0 15 98 1 0 0 0 0 15214 1 0 0 0 0 16 93 2 0 0 0 0 17 94 2 0 0 0 0 18 97 2 0 0 0 0 19 98 2 0 0 0 0 20104 2 0 0 0 0 21108 2 0 0 0 0 22110 2 0 0 0 0 23114 1 0 0 0 0 23215 1 0 0 0 0 24114 2 0 0 0 0 25115 1 0 0 0 0 25216 1 0 0 0 0 26115 2 0 0 0 0 27 45 1 0 0 0 0 27 62 1 0 0 0 0 27124 1 0 0 0 0 28 47 1 0 0 0 0 28 49 1 0 0 0 0 28132 1 0 0 0 0 29 50 1 0 0 0 0 29 69 1 0 0 0 0 29146 1 0 0 0 0 30 56 1 0 0 0 0 30 72 1 0 0 0 0 30151 1 0 0 0 0 31 63 1 0 0 0 0 31 67 1 0 0 0 0 31152 1 0 0 0 0 32 68 1 0 0 0 0 32 77 1 0 0 0 0 32159 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33164 1 0 0 0 0 34 64 1 0 0 0 0 34 97 1 0 0 0 0 34168 1 0 0 0 0 35 74 1 0 0 0 0 35 87 1 0 0 0 0 35172 1 0 0 0 0 36 83 1 0 0 0 0 36 93 1 0 0 0 0 36181 1 0 0 0 0 37 91 1 0 0 0 0 37 95 1 0 0 0 0 37186 1 0 0 0 0 38104 1 0 0 0 0 38105 1 0 0 0 0 38197 1 0 0 0 0 39101 1 0 0 0 0 39108 1 0 0 0 0 39198 1 0 0 0 0 40 94 1 0 0 0 0 40201 1 0 0 0 0 40202 1 0 0 0 0 41106 1 0 0 0 0 41110 1 0 0 0 0 41203 1 0 0 0 0 42 99 1 0 0 0 0 42207 1 0 0 0 0 42208 1 0 0 0 0 43100 1 0 0 0 0 43212 1 0 0 0 0 43213 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 48 1 0 0 0 0 44116 1 0 0 0 0 45 47 1 0 0 0 0 45117 1 0 0 0 0 46 71 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 48120 1 0 0 0 0 48121 1 0 0 0 0 48122 1 0 0 0 0 49 61 1 0 0 0 0 49 66 1 0 0 0 0 49123 1 0 0 0 0 50 54 1 0 0 0 0 50 67 1 0 0 0 0 50125 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51126 1 0 0 0 0 51127 1 0 0 0 0 52 55 1 0 0 0 0 52128 1 0 0 0 0 52129 1 0 0 0 0 53 58 1 0 0 0 0 53130 1 0 0 0 0 53131 1 0 0 0 0 54 60 1 0 0 0 0 54133 1 0 0 0 0 54134 1 0 0 0 0 55 59 1 0 0 0 0 55135 1 0 0 0 0 55136 1 0 0 0 0 56 57 1 0 0 0 0 56 74 1 0 0 0 0 56137 1 0 0 0 0 57 73 1 0 0 0 0 57138 1 0 0 0 0 58 65 1 0 0 0 0 58139 1 0 0 0 0 58140 1 0 0 0 0 59 69 1 0 0 0 0 59141 1 0 0 0 0 59142 1 0 0 0 0 60 70 1 0 0 0 0 60 76 2 0 0 0 0 61 80 1 0 0 0 0 61143 1 0 0 0 0 61144 1 0 0 0 0 62 64 1 0 0 0 0 63 77 1 0 0 0 0 63 79 1 0 0 0 0 63145 1 0 0 0 0 64 82 1 0 0 0 0 64147 1 0 0 0 0 65 78 1 0 0 0 0 65148 1 0 0 0 0 65149 1 0 0 0 0 68 72 1 0 0 0 0 68 81 1 0 0 0 0 68150 1 0 0 0 0 70 75 1 0 0 0 0 70 84 2 0 0 0 0 73153 1 0 0 0 0 73154 1 0 0 0 0 73155 1 0 0 0 0 75 86 2 0 0 0 0 76156 1 0 0 0 0 78 89 1 0 0 0 0 78157 1 0 0 0 0 78158 1 0 0 0 0 79 94 1 0 0 0 0 79160 1 0 0 0 0 79161 1 0 0 0 0 80 88 1 0 0 0 0 81 98 1 0 0 0 0 81162 1 0 0 0 0 81163 1 0 0 0 0 82165 1 0 0 0 0 82166 1 0 0 0 0 83 85 1 0 0 0 0 83 91 1 0 0 0 0 83167 1 0 0 0 0 84 92 1 0 0 0 0 84169 1 0 0 0 0 85 90 1 0 0 0 0 85170 1 0 0 0 0 85171 1 0 0 0 0 86 96 1 0 0 0 0 86173 1 0 0 0 0 87 93 1 0 0 0 0 87174 1 0 0 0 0 87175 1 0 0 0 0 88100 1 0 0 0 0 88102 2 0 0 0 0 89176 1 0 0 0 0 89177 1 0 0 0 0 89178 1 0 0 0 0 90 99 1 0 0 0 0 90179 1 0 0 0 0 90180 1 0 0 0 0 92 96 2 0 0 0 0 92182 1 0 0 0 0 95103 1 0 0 0 0 95104 1 0 0 0 0 95183 1 0 0 0 0 96184 1 0 0 0 0 97101 1 0 0 0 0 99187 1 0 0 0 0 99188 1 0 0 0 0 100107 2 0 0 0 0 101189 1 0 0 0 0 101190 1 0 0 0 0 102109 1 0 0 0 0 102191 1 0 0 0 0 103114 1 0 0 0 0 103192 1 0 0 0 0 103193 1 0 0 0 0 105110 1 0 0 0 0 105113 1 0 0 0 0 105195 1 0 0 0 0 106108 1 0 0 0 0 106112 1 0 0 0 0 106196 1 0 0 0 0 107111 1 0 0 0 0 107199 1 0 0 0 0 109111 2 0 0 0 0 109200 1 0 0 0 0 111204 1 0 0 0 0 112115 1 0 0 0 0 112205 1 0 0 0 0 112206 1 0 0 0 0 113209 1 0 0 0 0 113210 1 0 0 0 0 113211 1 0 0 0 0 M END $$$$ XEO03077 D-Asparagine -OEChem-04222010052D 17 16 0 1 0 0 0 0 0999 V2000 6.8671 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 6 4 1 6 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO03078 D-Aspartic acid -OEChem-04222010012D 16 15 0 1 0 0 0 0 0999 V2000 6.8671 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 6 5 1 6 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO03083 D-Citrulline -OEChem-04222010072D 25 24 0 1 0 0 0 0 0999 V2000 6.8671 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 9 5 1 1 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO03085 D-Cystine -OEChem-04222010152D 26 25 0 1 0 0 0 0 0999 V2000 4.5981 -0.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 2.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 9 7 1 1 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 10 8 1 1 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO03086 DD13 peptide -OEChem-04222010032D 31 32 0 0 0 0 0 0 0999 V2000 2.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 3.2646 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.0251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ XEO03088 Decanediol -OEChem-04222010192D 34 33 0 0 0 0 0 0 0999 V2000 2.5369 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 34 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 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END $$$$ XEO03096 Frog defensin -OEChem-04222010202D 517525 0 1 0 0 0 0 0999 V2000 22.6253 13.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3159 13.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2171 11.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0620 11.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1915 -18.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4678 -15.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0542 8.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7187 13.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 6.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5460 16.0718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8371 14.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 8.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3354 10.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7425 10.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 -16.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7247 -15.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7708 13.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1398 4.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8655 4.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6916 15.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9164 12.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4787 14.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 -17.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 -18.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1228 6.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -12.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 -14.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5435 4.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -14.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.1925 5.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2780 -9.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1801 -8.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7153 -10.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3006 2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 -7.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 0.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4154 -4.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -4.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1492 -0.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -2.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9902 -1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -0.0629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -1.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -2.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -4.6446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9764 15.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9764 12.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1620 -16.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6883 14.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 9.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4796 14.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4132 13.3942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3255 -17.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.0147 10.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0195 12.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7382 10.4874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4571 7.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8837 -13.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7078 10.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1220 14.8405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8243 18.0524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7708 13.2606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5934 -17.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6252 13.9838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.2297 11.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.8821 8.3154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4456 5.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3974 -12.6231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4925 11.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2676 14.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8907 19.4172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7903 16.1255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1755 19.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3948 5.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.9204 5.8819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 -10.3066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1091 18.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1413 9.6481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0787 3.0784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4261 9.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7343 5.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4989 9.5406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3321 3.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -7.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9687 1.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0982 1.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.6740 2.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -5.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6018 -0.7831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 -2.7394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.0667 0.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.8260 1.5741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0152 15.2880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4560 16.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0716 16.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0113 16.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1284 13.1531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.3703 14.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7644 14.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3678 14.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7425 13.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6731 14.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6916 15.3226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0575 -17.2722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9711 -17.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9882 8.3016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6402 -16.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1402 -16.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3463 13.2350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8308 16.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9980 8.4408 0.0000 C 0 0 0 0 0 0 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0 243494 1 0 0 0 0 244251 2 0 0 0 0 244252 1 0 0 0 0 245249 1 0 0 0 0 245253 1 0 0 0 0 245497 1 0 0 0 0 247248 1 0 0 0 0 247250 1 0 0 0 0 247498 1 0 0 0 0 250255 1 0 0 0 0 250500 1 0 0 0 0 250501 1 0 0 0 0 251256 1 0 0 0 0 251502 1 0 0 0 0 252257 2 0 0 0 0 252503 1 0 0 0 0 253259 1 0 0 0 0 253504 1 0 0 0 0 253505 1 0 0 0 0 255260 1 0 0 0 0 255509 1 0 0 0 0 255510 1 0 0 0 0 256258 2 0 0 0 0 256511 1 0 0 0 0 257258 1 0 0 0 0 257512 1 0 0 0 0 258514 1 0 0 0 0 M END $$$$ XEO03171 D-glutamine -OEChem-04222010032D 20 19 0 1 0 0 0 0 0999 V2000 6.0010 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.5477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 7 4 1 1 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO03172 D-Histidine -OEChem-04222010002D 20 20 0 1 0 0 0 0 0999 V2000 2.5896 0.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -1.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -0.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 0.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.0874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9781 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 0.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 1.2572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 7 4 1 6 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO03179 Dibenzyl disulphide -OEChem-04222009372D 30 31 0 0 0 0 0 0 0999 V2000 3.7320 -0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END $$$$ XEO03180 Dibenzyl sulphide -OEChem-04222009382D 29 30 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ XEO03181 Dichloromethane -OEChem-04222009342D 5 4 0 0 0 0 0 0 0999 V2000 3.7320 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END $$$$ XEO03183 Diphenylhexatriene -OEChem-04222010132D 34 35 0 0 0 0 0 0 0999 V2000 2.8660 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -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 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -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 1.4631 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9400 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 2.3291 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5600 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 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3700 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 3.1951 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 11 2 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 6 22 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 14 2 0 0 0 0 8 24 1 0 0 0 0 9 15 2 0 0 0 0 9 25 1 0 0 0 0 10 16 2 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 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 M END $$$$ XEO03184 Diclofenac sodium -OEChem-04222010102D 30 30 0 0 0 0 0 0 0999 V2000 2.0000 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M CHG 2 3 1 4 -1 M END $$$$ XEO03187 DiHydroxybenzofuran -OEChem-04222010192D 17 18 0 0 0 0 0 0 0999 V2000 4.6783 -1.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.9785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ XEO03191 Diphenyl disulphide -OEChem-04222009382D 24 25 0 0 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO03192 Diphenyl methane -OEChem-04222009362D 25 26 0 0 0 0 0 0 0999 V2000 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO03199 Djenkolic acid -OEChem-04222009592D 29 28 0 1 0 0 0 0 0999 V2000 4.2690 -0.4400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -0.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 9 7 1 1 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 10 8 1 6 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO03219 Doripenem -OEChem-04222010002D 51 53 0 1 0 0 0 0 0999 V2000 7.6567 -1.9134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 3.1121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -3.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3561 -3.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 -4.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0876 3.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0986 3.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -2.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3592 0.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 2.1176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 4.1066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 -1.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1096 -1.4093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0690 -1.1044 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1096 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3780 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -1.0474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7500 -0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4931 0.5353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1513 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -3.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3886 1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -0.5736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.7338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 -0.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -0.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 -0.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 0.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 0.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -1.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 0.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 -0.4438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0131 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1513 -1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7679 -1.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 0.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 0.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 0.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1168 2.0871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 1.3589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7640 1.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5477 -4.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 4.4711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4222 4.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 21 1 1 1 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 16 2 0 0 0 0 19 4 1 6 0 0 0 4 47 1 0 0 0 0 5 26 1 0 0 0 0 5 49 1 0 0 0 0 6 26 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 27 1 0 0 0 0 11 48 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 6 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 1 0 0 0 15 17 1 0 0 0 0 15 20 1 1 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 1 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END $$$$ XEO03228 D-tert-Leucine -OEChem-04222010152D 22 21 0 1 0 0 0 0 0999 V2000 5.4641 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.5810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 5 3 1 1 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ XEO03229 D-Tryptophan -OEChem-04222009372D 27 28 0 1 0 0 0 0 0999 V2000 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 8 4 1 6 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO03230 D-Tyrosine -OEChem-04222010002D 24 24 0 1 0 0 0 0 0999 V2000 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 6 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO03246 Elliptophenone A -OEChem-04222010212D 56 57 0 0 0 0 0 0 0999 V2000 6.8671 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2320 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 3.6350 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 1.2354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 2.0325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 1.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -0.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 4.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 2.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 3.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 3.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 3.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 3.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -4.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 3 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 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 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 $$$$ XEO03263 Ephedrine -OEChem-04222009372D 27 27 0 1 0 0 0 0 0999 V2000 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 1 21 1 0 0 0 0 3 2 1 1 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ XEO03271 Erythritol -OEChem-04222010042D 18 17 0 1 0 0 0 0 0999 V2000 4.2690 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 15 1 0 0 0 0 6 2 1 6 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO03323 Esculin -OEChem-04222010112D 40 42 0 1 0 0 0 0 0999 V2000 5.1350 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 2.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7452 4.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.6296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.0604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1764 1.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 3.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 14 2 1 1 0 0 0 2 16 1 0 0 0 0 10 3 1 1 0 0 0 3 32 1 0 0 0 0 11 4 1 6 0 0 0 4 33 1 0 0 0 0 12 5 1 6 0 0 0 5 34 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 1 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ XEO03324 Esculin hydrate -OEChem-04222010192D 43 44 0 1 0 0 0 0 0999 V2000 6.2249 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 7.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8351 8.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3589 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0909 1.8100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3589 2.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0909 2.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4928 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8230 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 6.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7330 6.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7410 7.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8389 7.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 3.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 6.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2791 7.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 4.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 1 0 0 0 3 33 1 0 0 0 0 12 4 1 6 0 0 0 4 34 1 0 0 0 0 13 5 1 6 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 25 2 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 1 0 0 0 14 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 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END $$$$ XEO03340 Ethane-1,2-diamine -OEChem-04222009292D 12 11 0 0 0 0 0 0 0999 V2000 5.1350 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ XEO03352 Ethyl acetate -OEChem-04222009362D 14 13 0 0 0 0 0 0 0999 V2000 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ XEO03357 Ethyl gallate -OEChem-04222009382D 24 24 0 0 0 0 0 0 0999 V2000 3.4030 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ XEO03369 Evodiamine -OEChem-04222010052D 40 44 0 1 0 0 0 0 0999 V2000 8.6480 1.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 1.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -0.7181 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5124 -0.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 0.2774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3181 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9393 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 -0.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 -2.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 -0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 2.0578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 2.5912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 2.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 2.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -0.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -1.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -1.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 -1.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 2.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5192 -2.4354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -0.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7911 0.0879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 2.4669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 0.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1881 -2.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3318 -1.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 1 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 2 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 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END $$$$ XEO03385 Fenclonine -OEChem-04222009312D 23 23 0 1 0 0 0 0 0999 V2000 2.8660 -3.3100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.1900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO03387 Ferric chloride -OEChem-04222009552D 4 3 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END $$$$ XEO03388 Ferrous -OEChem-04222009562D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END $$$$ XEO03403 Fraxin -OEChem-04222010102D 44 46 0 1 0 0 0 0 0999 V2000 5.1350 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.3450 0.0000 O 0 0 0 0 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 6.8671 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 0.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3972 0.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6270 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 1.1342 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 4.5981 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 3.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0688 2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 15 2 1 1 0 0 0 2 17 1 0 0 0 0 11 3 1 1 0 0 0 3 34 1 0 0 0 0 12 4 1 6 0 0 0 4 35 1 0 0 0 0 13 5 1 6 0 0 0 5 36 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 1 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END $$$$ XEO03412 FS8 peptide -OEChem-04222010212D 66 70 0 1 0 0 0 0 0999 V2000 16.1292 -1.7115 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3490 -1.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0498 1.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1865 0.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5667 0.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8491 1.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8491 1.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4726 1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2256 1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2500 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4481 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3491 -0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4631 1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 1.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0026 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0003 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9222 0.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -1.3909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8766 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7034 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6123 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 -1.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4391 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3935 -1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7855 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7399 1.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4756 0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9587 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4300 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9131 2.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6488 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4077 2.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7111 2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2905 2.1306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5940 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 2.0081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8405 -1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8576 -1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4531 -0.7395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 0.8845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3221 1.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -0.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0122 1.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1116 -0.8403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -0.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3034 -1.9376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0228 -0.1799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -2.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3399 0.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5025 2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8861 0.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0487 3.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2405 2.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 26 4 1 6 0 0 0 4 60 1 0 0 0 0 5 30 1 0 0 0 0 5 61 1 0 0 0 0 6 33 2 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 50 1 0 0 0 0 8 29 1 0 0 0 0 8 33 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 23 2 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 36 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 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 M END $$$$ XEO03413 Furanone -OEChem-04222010032D 10 10 0 0 0 0 0 0 0999 V2000 2.8090 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.8983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 1.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ XEO03415 Furanone C-30 -OEChem-04222010162D 11 11 0 0 0 0 0 0 0999 V2000 3.4154 1.3378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0622 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 1.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.3378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 M END $$$$ XEO03422 Furvina -OEChem-04222010142D 15 15 0 0 0 0 0 0 0999 V2000 2.0000 -0.5146 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 1.1327 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -0.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.5146 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4223 -1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.1545 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5691 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 1.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -1.1211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 1.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO03423 Fusidic acid -OEChem-04222010092D 85 88 0 1 0 0 0 0 0999 V2000 5.3307 -0.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 -1.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -3.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8321 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4586 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -2.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1968 -1.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9288 -1.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2868 -2.1524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2787 -3.1940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9288 -0.6455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0789 -3.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.6455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1808 -3.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -3.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7056 -2.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4586 -1.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2709 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -3.2012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3472 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1857 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1642 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9586 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8285 2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9586 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 3.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4713 3.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8035 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4498 4.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9329 -1.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -4.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0188 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -3.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -3.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -0.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 -4.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -4.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 0.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 -2.5172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4124 -2.2595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -1.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -4.0547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -3.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1041 -3.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 -2.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 -1.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -2.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -3.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8535 -2.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -1.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8004 -2.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 -3.8212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 -4.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 -5.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 -4.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 0.4745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9709 1.6461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 0.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3754 2.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 2.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9586 -2.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5786 -2.0115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9586 -1.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0815 1.8943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5540 2.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2650 5.1577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 5.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3420 4.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5777 3.5989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0565 4.3334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 4.8123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 0 1 69 1 0 0 0 0 22 2 1 1 0 0 0 2 31 1 0 0 0 0 26 3 1 6 0 0 0 3 70 1 0 0 0 0 4 30 1 0 0 0 0 4 78 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 1 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 1 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 1 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 6 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 6 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 6 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 2 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 M END $$$$ XEO03424 FV7 peptide -OEChem-04222010222D 58 62 0 0 0 0 0 0 0999 V2000 2.0000 -0.4276 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -4.1600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 0.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -0.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 0.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 -1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -4.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 -0.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 -0.9042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 -0.5056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 1.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5202 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -1.6707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 -0.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7479 0.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.3824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 -3.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 -4.7651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -5.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -4.3798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -1.6523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -2.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -2.8656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 4.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 3 26 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 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 44 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 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 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END $$$$ XEO03433 G2 peptide -OEChem-04222010182D 42 43 0 1 0 0 0 0 0999 V2000 5.6260 -1.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.5076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0000 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 0.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3660 -1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5320 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 1.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -1.5636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -2.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -2.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -2.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -2.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -1.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 1.6470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 1.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.8954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 1.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.4924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1138 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 1.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5668 1.0732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 1.9193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 -0.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5711 -0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 7 3 1 6 0 0 0 3 36 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 6 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 18 35 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 $$$$ XEO03469 Gallium cation -OEChem-04222010022D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Ga 0 1 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 3 M END $$$$ XEO03481 Geranium oil -OEChem-04222010132D 41 40 0 0 0 0 0 0 0999 V2000 8.9282 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 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 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 3.7320 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 0.7869 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 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 M END $$$$ XEO03488 GLK-19 -OEChem-04222010202D 342341 0 1 0 0 0 0 0999 V2000 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2628 11.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5308 9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 4.7500 0.0000 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0 0 0 0 0 0 10.6822 -7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4422 -7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 -9.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2382 -8.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6592 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 13.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 13.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6613 -8.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1244 -9.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 -6.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -5.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1299 15.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0560 15.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -15.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1233 -15.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 -11.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 -11.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 10.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 15.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 15.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -9.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 -10.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 63 2 0 0 0 0 2 66 2 0 0 0 0 3 68 2 0 0 0 0 4 69 2 0 0 0 0 5 77 2 0 0 0 0 6 83 2 0 0 0 0 7 89 2 0 0 0 0 8 90 2 0 0 0 0 9 94 2 0 0 0 0 10 96 2 0 0 0 0 11 97 2 0 0 0 0 12106 2 0 0 0 0 13115 2 0 0 0 0 14120 2 0 0 0 0 15126 2 0 0 0 0 16133 2 0 0 0 0 17136 2 0 0 0 0 18145 1 0 0 0 0 18338 1 0 0 0 0 19145 2 0 0 0 0 20147 2 0 0 0 0 47 21 1 1 0 0 0 21 66 1 0 0 0 0 21169 1 0 0 0 0 48 22 1 6 0 0 0 22 68 1 0 0 0 0 22176 1 0 0 0 0 54 23 1 6 0 0 0 23 63 1 0 0 0 0 23177 1 0 0 0 0 50 24 1 6 0 0 0 24 89 1 0 0 0 0 24182 1 0 0 0 0 58 25 1 1 0 0 0 25 69 1 0 0 0 0 25183 1 0 0 0 0 52 26 1 1 0 0 0 26 96 1 0 0 0 0 26189 1 0 0 0 0 67 27 1 1 0 0 0 27 77 1 0 0 0 0 27196 1 0 0 0 0 60 28 1 6 0 0 0 28 90 1 0 0 0 0 28197 1 0 0 0 0 73 29 1 1 0 0 0 29 83 1 0 0 0 0 29220 1 0 0 0 0 70 30 1 1 0 0 0 30106 1 0 0 0 0 30234 1 0 0 0 0 81 31 1 6 0 0 0 31 94 1 0 0 0 0 31241 1 0 0 0 0 76 32 1 1 0 0 0 32133 1 0 0 0 0 32264 1 0 0 0 0 33 97 1 0 0 0 0 116 33 1 6 0 0 0 33265 1 0 0 0 0 82 34 1 6 0 0 0 34126 1 0 0 0 0 34268 1 0 0 0 0 80 35 1 6 0 0 0 35136 1 0 0 0 0 35271 1 0 0 0 0 36115 1 0 0 0 0 36132 1 0 0 0 0 36297 1 0 0 0 0 37120 1 0 0 0 0 37135 1 0 0 0 0 37302 1 0 0 0 0 117 38 1 1 0 0 0 38147 1 0 0 0 0 38309 1 0 0 0 0 39127 1 0 0 0 0 39322 1 0 0 0 0 39323 1 0 0 0 0 40137 1 0 0 0 0 40326 1 0 0 0 0 40327 1 0 0 0 0 41138 1 0 0 0 0 41328 1 0 0 0 0 41329 1 0 0 0 0 42139 1 0 0 0 0 42330 1 0 0 0 0 42331 1 0 0 0 0 43140 1 0 0 0 0 43332 1 0 0 0 0 43333 1 0 0 0 0 44142 1 0 0 0 0 44334 1 0 0 0 0 44335 1 0 0 0 0 45146 1 0 0 0 0 45339 1 0 0 0 0 45340 1 0 0 0 0 46148 1 0 0 0 0 46341 1 0 0 0 0 46342 1 0 0 0 0 47 49 1 0 0 0 0 47 63 1 0 0 0 0 47149 1 0 0 0 0 48 51 1 0 0 0 0 48 69 1 0 0 0 0 48150 1 0 0 0 0 49 55 1 0 0 0 0 49151 1 0 0 0 0 49152 1 0 0 0 0 50 53 1 0 0 0 0 50 66 1 0 0 0 0 50153 1 0 0 0 0 51 57 1 0 0 0 0 51154 1 0 0 0 0 51155 1 0 0 0 0 52 56 1 0 0 0 0 52 68 1 0 0 0 0 52156 1 0 0 0 0 53 59 1 0 0 0 0 53157 1 0 0 0 0 53158 1 0 0 0 0 54 61 1 0 0 0 0 54 77 1 0 0 0 0 54159 1 0 0 0 0 55 84 1 0 0 0 0 55 85 1 0 0 0 0 55160 1 0 0 0 0 56 62 1 0 0 0 0 56161 1 0 0 0 0 56162 1 0 0 0 0 57 92 1 0 0 0 0 57 93 1 0 0 0 0 57163 1 0 0 0 0 58 64 1 0 0 0 0 58 97 1 0 0 0 0 58164 1 0 0 0 0 59 98 1 0 0 0 0 59 99 1 0 0 0 0 59165 1 0 0 0 0 60 65 1 0 0 0 0 60 83 1 0 0 0 0 60166 1 0 0 0 0 61 75 1 0 0 0 0 61167 1 0 0 0 0 61168 1 0 0 0 0 62104 1 0 0 0 0 62105 1 0 0 0 0 62170 1 0 0 0 0 64 71 1 0 0 0 0 64171 1 0 0 0 0 64172 1 0 0 0 0 65 72 1 0 0 0 0 65173 1 0 0 0 0 65174 1 0 0 0 0 67 74 1 0 0 0 0 67 94 1 0 0 0 0 67175 1 0 0 0 0 70 78 1 0 0 0 0 70 90 1 0 0 0 0 70178 1 0 0 0 0 71109 1 0 0 0 0 71110 1 0 0 0 0 71179 1 0 0 0 0 72111 1 0 0 0 0 72112 1 0 0 0 0 72180 1 0 0 0 0 73 79 1 0 0 0 0 73115 1 0 0 0 0 73181 1 0 0 0 0 74 91 1 0 0 0 0 74184 1 0 0 0 0 74185 1 0 0 0 0 75103 1 0 0 0 0 75186 1 0 0 0 0 75187 1 0 0 0 0 76 88 1 0 0 0 0 76 89 1 0 0 0 0 76188 1 0 0 0 0 78100 1 0 0 0 0 78190 1 0 0 0 0 78191 1 0 0 0 0 79 87 1 0 0 0 0 79192 1 0 0 0 0 79193 1 0 0 0 0 80 95 1 0 0 0 0 80 96 1 0 0 0 0 80194 1 0 0 0 0 81 86 1 0 0 0 0 81120 1 0 0 0 0 81195 1 0 0 0 0 82102 1 0 0 0 0 82106 1 0 0 0 0 82198 1 0 0 0 0 84199 1 0 0 0 0 84200 1 0 0 0 0 84201 1 0 0 0 0 85202 1 0 0 0 0 85203 1 0 0 0 0 85204 1 0 0 0 0 86101 1 0 0 0 0 86205 1 0 0 0 0 86206 1 0 0 0 0 87124 1 0 0 0 0 87125 1 0 0 0 0 87207 1 0 0 0 0 88107 1 0 0 0 0 88208 1 0 0 0 0 88209 1 0 0 0 0 91114 1 0 0 0 0 91210 1 0 0 0 0 91211 1 0 0 0 0 92212 1 0 0 0 0 92213 1 0 0 0 0 92214 1 0 0 0 0 93215 1 0 0 0 0 93216 1 0 0 0 0 93217 1 0 0 0 0 95108 1 0 0 0 0 95218 1 0 0 0 0 95219 1 0 0 0 0 98221 1 0 0 0 0 98222 1 0 0 0 0 98223 1 0 0 0 0 99224 1 0 0 0 0 99225 1 0 0 0 0 99226 1 0 0 0 0 100118 1 0 0 0 0 100227 1 0 0 0 0 100228 1 0 0 0 0 101130 1 0 0 0 0 101131 1 0 0 0 0 101229 1 0 0 0 0 102113 1 0 0 0 0 102230 1 0 0 0 0 102231 1 0 0 0 0 103127 1 0 0 0 0 103232 1 0 0 0 0 103233 1 0 0 0 0 104235 1 0 0 0 0 104236 1 0 0 0 0 104237 1 0 0 0 0 105238 1 0 0 0 0 105239 1 0 0 0 0 105240 1 0 0 0 0 107122 1 0 0 0 0 107242 1 0 0 0 0 107243 1 0 0 0 0 108128 1 0 0 0 0 108244 1 0 0 0 0 108245 1 0 0 0 0 109246 1 0 0 0 0 109247 1 0 0 0 0 109248 1 0 0 0 0 110249 1 0 0 0 0 110250 1 0 0 0 0 110251 1 0 0 0 0 111252 1 0 0 0 0 111253 1 0 0 0 0 111254 1 0 0 0 0 112255 1 0 0 0 0 112256 1 0 0 0 0 112257 1 0 0 0 0 113129 1 0 0 0 0 113258 1 0 0 0 0 113259 1 0 0 0 0 114137 1 0 0 0 0 114260 1 0 0 0 0 114261 1 0 0 0 0 116121 1 0 0 0 0 116145 1 0 0 0 0 116262 1 0 0 0 0 117119 1 0 0 0 0 117126 1 0 0 0 0 117263 1 0 0 0 0 118138 1 0 0 0 0 118266 1 0 0 0 0 118267 1 0 0 0 0 119123 1 0 0 0 0 119269 1 0 0 0 0 119270 1 0 0 0 0 121134 1 0 0 0 0 121272 1 0 0 0 0 121273 1 0 0 0 0 122139 1 0 0 0 0 122274 1 0 0 0 0 122275 1 0 0 0 0 123143 1 0 0 0 0 123144 1 0 0 0 0 123276 1 0 0 0 0 124277 1 0 0 0 0 124278 1 0 0 0 0 124279 1 0 0 0 0 125280 1 0 0 0 0 125281 1 0 0 0 0 125282 1 0 0 0 0 127283 1 0 0 0 0 127284 1 0 0 0 0 128140 1 0 0 0 0 128285 1 0 0 0 0 128286 1 0 0 0 0 129142 1 0 0 0 0 129287 1 0 0 0 0 129288 1 0 0 0 0 130289 1 0 0 0 0 130290 1 0 0 0 0 130291 1 0 0 0 0 131292 1 0 0 0 0 131293 1 0 0 0 0 131294 1 0 0 0 0 132133 1 0 0 0 0 132295 1 0 0 0 0 132296 1 0 0 0 0 134141 1 0 0 0 0 134298 1 0 0 0 0 134299 1 0 0 0 0 135136 1 0 0 0 0 135300 1 0 0 0 0 135301 1 0 0 0 0 137303 1 0 0 0 0 137304 1 0 0 0 0 138305 1 0 0 0 0 138306 1 0 0 0 0 139307 1 0 0 0 0 139308 1 0 0 0 0 140310 1 0 0 0 0 140311 1 0 0 0 0 141146 1 0 0 0 0 141312 1 0 0 0 0 141313 1 0 0 0 0 142314 1 0 0 0 0 142315 1 0 0 0 0 143316 1 0 0 0 0 143317 1 0 0 0 0 143318 1 0 0 0 0 144319 1 0 0 0 0 144320 1 0 0 0 0 144321 1 0 0 0 0 146324 1 0 0 0 0 146325 1 0 0 0 0 147148 1 0 0 0 0 148336 1 0 0 0 0 148337 1 0 0 0 0 M END $$$$ XEO03489 Glucose -OEChem-04222009332D 24 24 0 1 0 0 0 0 0999 V2000 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 2 20 1 0 0 0 0 8 3 1 1 0 0 0 3 21 1 0 0 0 0 10 4 1 6 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 1 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO03492 Glycinamide hydrochloride -OEChem-04222010082D 13 11 0 0 0 0 0 0 0999 V2000 1.3360 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO03523 Hamamelitannin -OEChem-04222010042D 54 56 0 1 0 0 0 0 0999 V2000 7.6977 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1922 -0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -0.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4578 1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3788 -1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 2.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 -2.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1367 -4.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 -6.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 5.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 5.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3232 -5.9786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 6.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1977 -0.1064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1977 -0.1064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8887 0.8446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5067 0.8446 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7910 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5598 -3.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1531 -4.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 4.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 3.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1421 -4.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 -5.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 4.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 5.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7354 -5.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 5.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6037 1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 -0.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 -1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 1.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 0.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5567 -0.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -0.8506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5867 1.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 -4.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8065 -2.8806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 3.8965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 3.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5011 -4.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 -6.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 5.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 -6.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 6.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 43 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 29 1 0 0 0 0 9 49 1 0 0 0 0 10 30 1 0 0 0 0 10 50 1 0 0 0 0 11 31 1 0 0 0 0 11 51 1 0 0 0 0 12 32 1 0 0 0 0 12 52 1 0 0 0 0 13 33 1 0 0 0 0 13 53 1 0 0 0 0 14 34 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 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 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 46 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 33 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 M END $$$$ XEO03533 HE4 peptide -OEChem-04222009362D 24 23 0 0 0 0 0 0 0999 V2000 2.5369 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END $$$$ XEO03545 Heptadecanoic acid -OEChem-04222009372D 53 52 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 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 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 15.5273 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.7500 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 17.2594 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 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0598 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2628 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 15.1288 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9258 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7919 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9948 1.2250 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 16.9494 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7963 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5694 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 53 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END $$$$ XEO03548 Hesperidin -OEChem-04222009382D 77 81 0 1 0 0 0 0 0999 V2000 6.8671 -1.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 2.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -0.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 7.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8384 6.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.3743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -2.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -1.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -5.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -6.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -5.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -1.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -4.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 3.1810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2268 2.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 4.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 4.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 4.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 5.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 5.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 6.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 7.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -2.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.4943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.7917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -3.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -3.8374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -4.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -4.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -6.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 1.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 3.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 3.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 4.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 4.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 -0.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 5.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8408 6.7943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 8.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 7.9964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 7.1486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 21 2 1 1 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 17 4 1 6 0 0 0 4 59 1 0 0 0 0 24 5 1 1 0 0 0 5 28 1 0 0 0 0 18 6 1 1 0 0 0 6 60 1 0 0 0 0 19 7 1 6 0 0 0 7 61 1 0 0 0 0 20 8 1 6 0 0 0 8 62 1 0 0 0 0 22 9 1 6 0 0 0 9 63 1 0 0 0 0 23 10 1 1 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 12 35 1 0 0 0 0 12 72 1 0 0 0 0 13 36 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 1 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 6 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 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 1 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 73 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 END $$$$ XEO03555 Hexyl gallate -OEChem-04222010162D 36 36 0 0 0 0 0 0 0999 V2000 4.5981 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.3450 0.0000 O 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 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6550 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 5.4641 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.1181 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 2.3100 -5.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.0350 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 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ XEO03608 Hydnocarpin D -OEChem-04222010172D 54 58 0 1 0 0 0 0 0999 V2000 10.4645 0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4722 -1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -2.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7965 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7888 1.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 -0.2767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3363 -1.2767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1965 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2042 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6004 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0645 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9285 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0567 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9247 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6606 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 -0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -1.8787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4140 -1.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0668 -0.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 1.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -1.6253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0544 2.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7462 -3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.5405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7864 2.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9727 -0.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1963 0.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3485 0.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 34 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 29 2 0 0 0 0 8 30 1 0 0 0 0 8 53 1 0 0 0 0 9 32 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 6 0 0 0 10 35 1 0 0 0 0 11 13 1 1 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 33 2 0 0 0 0 33 48 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END $$$$ XEO03620 Hyperoside -OEChem-04222010112D 53 56 0 1 0 0 0 0 0999 V2000 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 17 2 1 1 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 3 41 1 0 0 0 0 14 4 1 1 0 0 0 4 42 1 0 0 0 0 15 5 1 6 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 1 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END $$$$ XEO03642 Indirubin -OEChem-04222009372D 30 33 0 0 0 0 0 0 0999 V2000 6.2619 -1.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 0.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 0.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 2.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2731 1.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 3.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 3.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -2.3454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 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 $$$$ XEO03644 Indole -OEChem-04222009252D 16 17 0 0 0 0 0 0 0999 V2000 4.6783 -0.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 1.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO03645 Indole-3-acetaldehyde -OEChem-04222009252D 21 22 0 0 0 0 0 0 0999 V2000 6.2781 2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO03647 Indole-3-carboxyaldehyde -OEChem-04222009372D 18 19 0 0 0 0 0 0 0999 V2000 5.9674 1.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO03648 Indole-7-carboxylic acid -OEChem-04222010002D 19 20 0 0 0 0 0 0 0999 V2000 2.0000 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO03649 Indolicidin -OEChem-04222010182D 271283 0 1 0 0 0 0 0999 V2000 22.4912 -5.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5929 -3.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1995 -1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 0.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6110 -3.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1166 1.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2095 -0.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8477 -6.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6967 -4.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0397 -6.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3517 2.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 5.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 3.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1984 -4.3351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0305 -3.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 0.6985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9555 -2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3127 -5.2331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6024 -1.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0241 -5.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1460 -4.6810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2323 3.3245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6762 -5.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6454 -3.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8015 -7.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 4.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7560 -5.5901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6441 -3.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3976 -8.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1917 5.3442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 4.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0155 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 0.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 5.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 8.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 1.2822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7062 2.6071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 9.7657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 9.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5625 -2.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3332 -3.8336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2584 -1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8219 1.6959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5428 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1565 -1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5375 -2.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9427 -3.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0156 -2.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7926 1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6769 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3012 -5.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2140 -5.7381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5906 -3.9191 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102117 1 0 0 0 0 102214 1 0 0 0 0 103118 1 0 0 0 0 103216 1 0 0 0 0 104113 1 0 0 0 0 104124 1 0 0 0 0 104219 1 0 0 0 0 105111 1 0 0 0 0 105123 2 0 0 0 0 106121 2 0 0 0 0 107122 1 0 0 0 0 107220 1 0 0 0 0 108221 1 0 0 0 0 109119 1 0 0 0 0 109222 1 0 0 0 0 110120 1 0 0 0 0 110224 1 0 0 0 0 111128 2 0 0 0 0 112225 1 0 0 0 0 112226 1 0 0 0 0 112227 1 0 0 0 0 113125 1 0 0 0 0 113228 1 0 0 0 0 113229 1 0 0 0 0 114230 1 0 0 0 0 114231 1 0 0 0 0 115127 1 0 0 0 0 115232 1 0 0 0 0 116126 1 0 0 0 0 116233 1 0 0 0 0 117119 2 0 0 0 0 117234 1 0 0 0 0 118120 2 0 0 0 0 118235 1 0 0 0 0 119237 1 0 0 0 0 120238 1 0 0 0 0 121129 1 0 0 0 0 121239 1 0 0 0 0 122126 2 0 0 0 0 122240 1 0 0 0 0 123130 1 0 0 0 0 123241 1 0 0 0 0 125131 1 0 0 0 0 125242 1 0 0 0 0 125243 1 0 0 0 0 126244 1 0 0 0 0 127129 2 0 0 0 0 127245 1 0 0 0 0 128132 1 0 0 0 0 128246 1 0 0 0 0 129247 1 0 0 0 0 130132 2 0 0 0 0 130248 1 0 0 0 0 131250 1 0 0 0 0 131251 1 0 0 0 0 132252 1 0 0 0 0 133134 1 0 0 0 0 133136 1 0 0 0 0 133255 1 0 0 0 0 134135 1 0 0 0 0 134256 1 0 0 0 0 134257 1 0 0 0 0 135137 1 0 0 0 0 135259 1 0 0 0 0 135260 1 0 0 0 0 137261 1 0 0 0 0 137262 1 0 0 0 0 M END $$$$ XEO03655 Isoeugenol -OEChem-04222010082D 24 24 0 0 0 0 0 0 0999 V2000 2.8660 -1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ XEO03656 Isohydnocarpin -OEChem-04222010212D 54 58 0 1 0 0 0 0 0999 V2000 10.4786 -1.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1214 1.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -0.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0622 -2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0622 -0.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4786 0.1784 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.0622 -0.6264 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5323 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7892 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 -1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5622 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5622 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5622 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5622 0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0622 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5622 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0411 0.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3439 -1.1787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3362 0.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1718 1.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 0.9936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 -1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 -2.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 0.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3140 2.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8722 0.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 -2.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 1.6836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3722 -0.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.7065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0252 -2.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2522 -3.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0991 -3.5344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 34 1 0 0 0 0 6 25 1 0 0 0 0 6 48 1 0 0 0 0 7 29 2 0 0 0 0 8 31 1 0 0 0 0 8 53 1 0 0 0 0 9 32 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END $$$$ XEO03659 Isosilybin A -OEChem-04222010172D 57 61 0 1 0 0 0 0 0999 V2000 10.4645 1.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4722 -0.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1927 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 3.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 3.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0799 -3.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8081 -2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3363 -0.4307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3324 0.5693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8003 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 2.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6004 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7044 1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2042 -0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1965 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 2.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0683 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0760 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9363 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9401 -1.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2158 -3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3300 1.1893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 2.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 1.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4108 0.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8067 1.1827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 -0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 -1.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6723 -2.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0659 0.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 3.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4720 -0.6086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7284 2.3847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.9273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3438 -2.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9037 -3.3916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6800 -4.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5278 -4.4630 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 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 15 4 1 6 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 1 0 0 0 11 36 1 0 0 0 0 12 20 1 6 0 0 0 12 37 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 40 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 33 50 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END $$$$ XEO03704 Kaurenoic acid -OEChem-04222010002D 52 55 0 1 0 0 0 0 0999 V2000 2.3052 -2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 0.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6405 0.7956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7330 0.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7302 -0.7574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4845 1.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1606 2.4504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6349 -1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 -1.3118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8034 0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -2.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 -2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7161 1.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9023 1.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -1.6073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 1.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 1.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -1.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1388 -0.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 3.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -1.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 2.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 1.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 0.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0565 0.6267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 1.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 3.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 2.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 1.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 1.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -0.6662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -1.3571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -2.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -2.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1051 1.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 2.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 52 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 1 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 6 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 1 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 6 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 1 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END $$$$ XEO03710 knightine -OEChem-04222010212D 53 54 0 1 0 0 0 0 0999 V2000 9.7947 0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -0.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.6900 0.0000 C 0 0 0 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 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -0.8364 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 2.8660 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3531 -1.0462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 0.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 0.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 0.1649 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 4.1996 1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9501 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 -0.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -0.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.2269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 6 0 0 0 3 5 1 0 0 0 0 3 22 1 1 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 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 15 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 1 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END $$$$ XEO03712 KR-12 peptide -OEChem-04222010212D 234248 0 1 0 0 0 0 0999 V2000 36.2676 -8.6193 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 41.1011 -11.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9140 -13.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2779 -13.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4439 -17.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6379 -19.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7409 -19.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5893 -8.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9151 -11.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 7.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8082 -16.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 10.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 2.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7772 -3.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 15.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 20.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5568 -11.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8625 -13.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4347 -14.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8426 -15.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2658 -15.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4598 -17.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5553 -19.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6095 -17.6938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9632 -18.0960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 7.8497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2680 -6.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 4.3617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3214 -8.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 12.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4937 -13.6866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3917 -15.5723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 6.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3529 10.3876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3742 -4.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 -3.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9737 2.2738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0465 -12.8460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 14.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 15.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7006 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 18.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5568 -9.7760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 38.5030 -10.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9732 -10.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5030 -11.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3690 -9.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2461 -8.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3690 -11.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2351 -10.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2461 -12.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2351 -11.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3530 -8.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2676 -12.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1451 -9.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2510 -8.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1531 -8.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5306 -11.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8738 -13.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6676 -12.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1295 -14.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7170 -12.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1790 -13.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9727 -12.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4841 -14.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7398 -14.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7620 -14.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9284 -16.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2605 -15.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7078 -16.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8575 -16.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8628 -16.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4545 -17.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0515 -18.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0568 -18.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3890 -17.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4747 -18.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5775 -19.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9605 -20.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8775 -17.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7427 -18.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1848 -10.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7969 -16.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3196 -9.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7747 -16.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 7.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4579 -7.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2954 -17.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 9.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1831 -11.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9606 -5.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1103 3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 8.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 11.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9923 -14.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6499 -6.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 8.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9606 -5.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4562 -8.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6129 5.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4349 7.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 13.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9117 -13.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7536 -19.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3974 -15.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1962 -3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 12.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0145 -14.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 13.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8259 -12.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0482 -11.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 2.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2185 -7.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7825 -4.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9720 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6988 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8708 4.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5068 -2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8371 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8888 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 12.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4885 -13.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 15.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8354 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 15.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 -4.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 16.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 16.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 17.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 15.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 19.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 18.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9942 -9.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5123 -10.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5123 -10.9955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8599 -8.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2667 -8.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.3690 -12.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.8125 -8.2355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.6784 -9.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.2486 -7.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.6912 -8.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1725 -13.9869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.5975 -11.2588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.1011 -12.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2573 -14.6215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5892 -11.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3834 -12.5330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5625 -14.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5109 -13.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7984 -16.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3969 -16.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2442 -16.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.0187 -15.6890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9071 -15.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2615 -16.3521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4102 -18.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0558 -17.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1908 -17.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0963 -17.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5189 -17.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1160 -19.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3936 -20.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2116 -20.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5273 -20.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6106 -17.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7952 -10.4532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3979 -9.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7092 -9.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1066 -10.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2362 -16.2821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6787 -17.4154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5727 -11.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9700 -11.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 8.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0600 -6.9429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 8.9939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3259 -5.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8588 -8.5339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 4.1739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9782 5.8143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7570 -15.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 6.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 10.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1474 -18.9438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6237 -19.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3599 -19.2037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 12.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5530 -14.7562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 13.9281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7575 -5.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9559 -12.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 7.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 6.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 6.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0259 -7.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8078 -7.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4111 -6.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3616 1.3825 0.0000 H 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9162 -10.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 15.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 14.6545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 14.7902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4321 -0.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 19.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 18.1954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 17.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 20.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 53 1 0 0 0 0 2150 1 0 0 0 0 3 52 2 0 0 0 0 4 66 2 0 0 0 0 5 72 1 0 0 0 0 5164 1 0 0 0 0 6 75 2 0 0 0 0 7 82 2 0 0 0 0 8101 2 0 0 0 0 9115 1 0 0 0 0 9226 1 0 0 0 0 10104 2 0 0 0 0 11108 2 0 0 0 0 12111 2 0 0 0 0 13116 2 0 0 0 0 14119 2 0 0 0 0 15129 1 0 0 0 0 15230 1 0 0 0 0 16130 2 0 0 0 0 17136 1 0 0 0 0 17234 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 52 1 0 0 0 0 19 55 1 0 0 0 0 19 60 1 0 0 0 0 19148 1 0 0 0 0 20 64 1 0 0 0 0 20 66 1 0 0 0 0 20154 1 0 0 0 0 21 67 1 0 0 0 0 21 69 1 0 0 0 0 21 71 1 0 0 0 0 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0 0 0 0 44 46 1 0 0 0 0 44 49 1 0 0 0 0 44138 1 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 46139 1 0 0 0 0 46140 1 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 48 54 2 0 0 0 0 49141 1 0 0 0 0 49142 1 0 0 0 0 50 53 2 0 0 0 0 50143 1 0 0 0 0 51 53 1 0 0 0 0 51 56 2 0 0 0 0 52 55 1 0 0 0 0 54 57 1 0 0 0 0 54144 1 0 0 0 0 55 59 2 0 0 0 0 56 58 1 0 0 0 0 56145 1 0 0 0 0 57 58 2 0 0 0 0 57146 1 0 0 0 0 58147 1 0 0 0 0 59 61 1 0 0 0 0 59149 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 62 64 2 0 0 0 0 62151 1 0 0 0 0 63 65 2 0 0 0 0 63152 1 0 0 0 0 64 65 1 0 0 0 0 65153 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 70 1 0 0 0 0 68155 1 0 0 0 0 69 70 2 0 0 0 0 69156 1 0 0 0 0 71157 1 0 0 0 0 71158 1 0 0 0 0 71159 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73160 1 0 0 0 0 73161 1 0 0 0 0 74162 1 0 0 0 0 74163 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 77166 1 0 0 0 0 78 79 2 0 0 0 0 79167 1 0 0 0 0 80168 1 0 0 0 0 80169 1 0 0 0 0 80170 1 0 0 0 0 81 82 1 0 0 0 0 81 86 2 0 0 0 0 83 85 1 0 0 0 0 83 91 1 0 0 0 0 83172 1 0 0 0 0 83173 1 0 0 0 0 84 86 1 0 0 0 0 84 89 2 0 0 0 0 85174 1 0 0 0 0 85175 1 0 0 0 0 86176 1 0 0 0 0 87 95 2 0 0 0 0 87104 1 0 0 0 0 88 98 2 0 0 0 0 88101 1 0 0 0 0 89177 1 0 0 0 0 90 95 1 0 0 0 0 90 99 2 0 0 0 0 91115 1 0 0 0 0 91178 1 0 0 0 0 91179 1 0 0 0 0 92 98 1 0 0 0 0 92100 2 0 0 0 0 93102 1 0 0 0 0 93103 2 0 0 0 0 94102 2 0 0 0 0 94116 1 0 0 0 0 95180 1 0 0 0 0 96110 2 0 0 0 0 96111 1 0 0 0 0 97108 1 0 0 0 0 97112 2 0 0 0 0 98181 1 0 0 0 0 99182 1 0 0 0 0 100183 1 0 0 0 0 102185 1 0 0 0 0 103186 1 0 0 0 0 105110 1 0 0 0 0 105113 2 0 0 0 0 106112 1 0 0 0 0 106114 2 0 0 0 0 107190 1 0 0 0 0 107191 1 0 0 0 0 107192 1 0 0 0 0 109119 1 0 0 0 0 109123 2 0 0 0 0 110193 1 0 0 0 0 112194 1 0 0 0 0 113195 1 0 0 0 0 114197 1 0 0 0 0 117198 1 0 0 0 0 117199 1 0 0 0 0 117200 1 0 0 0 0 118201 1 0 0 0 0 118202 1 0 0 0 0 118203 1 0 0 0 0 120124 1 0 0 0 0 120204 1 0 0 0 0 120205 1 0 0 0 0 121123 1 0 0 0 0 121125 2 0 0 0 0 122206 1 0 0 0 0 122207 1 0 0 0 0 122208 1 0 0 0 0 123209 1 0 0 0 0 124129 1 0 0 0 0 124210 1 0 0 0 0 124211 1 0 0 0 0 125213 1 0 0 0 0 126214 1 0 0 0 0 126215 1 0 0 0 0 126216 1 0 0 0 0 127217 1 0 0 0 0 127218 1 0 0 0 0 127219 1 0 0 0 0 128130 1 0 0 0 0 128132 2 0 0 0 0 131221 1 0 0 0 0 131222 1 0 0 0 0 131223 1 0 0 0 0 132134 1 0 0 0 0 132224 1 0 0 0 0 133134 2 0 0 0 0 133225 1 0 0 0 0 135227 1 0 0 0 0 135228 1 0 0 0 0 135229 1 0 0 0 0 136137 1 0 0 0 0 137231 1 0 0 0 0 137232 1 0 0 0 0 137233 1 0 0 0 0 M END $$$$ XEO03726 L2 peptide -OEChem-04222010022D 28 27 0 1 0 0 0 0 0999 V2000 3.5369 4.1200 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8285 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 5.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 3.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8796 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO03730 L3 peptide -OEChem-04222010202D 210217 0 1 0 0 0 0 0999 V2000 5.1350 -5.5327 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.7331 -2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7920 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4044 -0.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0580 1.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1036 1.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7507 -2.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7573 3.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7203 -2.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4261 5.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3740 0.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7725 3.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 4.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -5.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7117 4.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 -7.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4760 1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7985 6.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -6.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1449 4.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -7.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4717 5.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5010 4.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1101 7.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8246 9.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8550 8.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -2.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6552 1.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5281 7.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -4.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0276 2.2359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.9968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.5327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 0.4673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -0.5327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.4673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -3.5327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.5327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -4.0327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4499 -0.8591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.5327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.5327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4196 -0.5118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 0.9673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0927 -1.6251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 1.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0775 -1.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7768 0.2543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 2.4673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 2.4673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0732 1.7149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2332 -4.8987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7464 0.6016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7312 0.7752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.0327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2331 -4.8987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4304 2.4810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 3.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4456 2.3073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3849 3.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4000 2.8282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 3.9673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7331 -5.7648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 1.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7269 3.9416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0841 4.7076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 1.9673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2332 -6.6307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1188 1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2332 -6.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0993 4.5340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8028 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7833 6.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -7.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4565 5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1253 7.3531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4826 8.1191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4977 7.9455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1557 7.0058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2331 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0124 2.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1709 6.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3545 3.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -8.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.1527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 -0.3841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -2.9577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6316 0.0708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 1.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4913 -2.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6881 -1.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3782 0.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2853 2.2975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5432 -4.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1449 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3418 0.8829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 -4.3618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0410 2.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 3.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 4.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1728 2.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8350 2.1996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7895 2.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0431 -5.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 2.5499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 1.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 3.4666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6856 5.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 1.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8532 -6.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6557 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5173 1.6689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 -6.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4887 4.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1492 -3.0398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3309 -2.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 -4.0327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2659 3.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4043 2.5984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.5750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3939 6.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8156 1.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 -8.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 -7.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9934 5.6100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2444 5.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9846 0.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3374 7.9357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3739 3.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0931 8.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 4.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0431 -6.3017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7098 8.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9237 4.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9437 6.4232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4232 -8.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6881 2.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7463 4.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6340 6.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3830 6.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -8.0338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2596 4.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 5.3703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3222 8.1093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4260 9.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 -6.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 -7.6633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0670 9.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9371 3.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5665 3.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7719 3.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -8.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 -7.7323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 7.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -9.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -8.9968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 1 37 1 0 0 0 0 1 42 2 0 0 0 0 53 2 1 6 0 0 0 59 2 1 6 0 0 0 3 55 1 0 0 0 0 3 57 1 0 0 0 0 54 4 1 1 0 0 0 61 4 1 6 0 0 0 5 59 1 0 0 0 0 5 63 1 0 0 0 0 57 6 1 1 0 0 0 67 6 1 1 0 0 0 58 7 1 1 0 0 0 73 7 1 6 0 0 0 8 61 1 0 0 0 0 8 69 1 0 0 0 0 64 9 1 1 0 0 0 74 9 1 6 0 0 0 56 10 1 6 0 0 0 10143 1 0 0 0 0 60 11 1 1 0 0 0 12 70 1 0 0 0 0 12 83 1 0 0 0 0 72 13 1 6 0 0 0 82 13 1 6 0 0 0 14 74 1 0 0 0 0 14 80 1 0 0 0 0 15 73 1 0 0 0 0 15 91 1 0 0 0 0 62 16 1 6 0 0 0 16154 1 0 0 0 0 65 17 1 6 0 0 0 17157 1 0 0 0 0 66 18 1 1 0 0 0 18158 1 0 0 0 0 19 82 1 0 0 0 0 19 92 1 0 0 0 0 68 20 1 6 0 0 0 20159 1 0 0 0 0 71 21 1 1 0 0 0 21166 1 0 0 0 0 87 22 1 1 0 0 0 96 22 1 6 0 0 0 75 23 1 1 0 0 0 23172 1 0 0 0 0 76 24 1 6 0 0 0 24173 1 0 0 0 0 78 25 1 6 0 0 0 25175 1 0 0 0 0 83 26 1 6 0 0 0 26177 1 0 0 0 0 84 27 1 1 0 0 0 27178 1 0 0 0 0 28 85 1 0 0 0 0 28179 1 0 0 0 0 86 29 1 6 0 0 0 29181 1 0 0 0 0 88 30 1 6 0 0 0 30183 1 0 0 0 0 89 31 1 6 0 0 0 31184 1 0 0 0 0 32 90 1 0 0 0 0 32185 1 0 0 0 0 33 96 1 0 0 0 0 33103 1 0 0 0 0 34 93 1 0 0 0 0 34186 1 0 0 0 0 35108 1 0 0 0 0 36 94 1 0 0 0 0 36187 1 0 0 0 0 37190 1 0 0 0 0 38 95 1 0 0 0 0 38191 1 0 0 0 0 39 97 1 0 0 0 0 39192 1 0 0 0 0 40 98 1 0 0 0 0 40193 1 0 0 0 0 41 99 1 0 0 0 0 41194 1 0 0 0 0 100 43 1 1 0 0 0 43195 1 0 0 0 0 44 99 2 0 0 0 0 101 45 1 6 0 0 0 45199 1 0 0 0 0 102 46 1 6 0 0 0 46202 1 0 0 0 0 47104 2 0 0 0 0 48105 2 0 0 0 0 49106 1 0 0 0 0 49208 1 0 0 0 0 77 50 1 6 0 0 0 50104 1 0 0 0 0 50160 1 0 0 0 0 81 51 1 1 0 0 0 51105 1 0 0 0 0 51167 1 0 0 0 0 52110 1 0 0 0 0 52209 1 0 0 0 0 52210 1 0 0 0 0 53 54 1 0 0 0 0 53 56 1 0 0 0 0 53111 1 0 0 0 0 54 55 1 0 0 0 0 54112 1 0 0 0 0 55 65 1 0 0 0 0 55113 1 1 0 0 0 56 57 1 0 0 0 0 56114 1 0 0 0 0 57115 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58116 1 0 0 0 0 59117 1 0 0 0 0 60 62 1 0 0 0 0 60118 1 0 0 0 0 61 66 1 0 0 0 0 61119 1 0 0 0 0 62 63 1 0 0 0 0 62120 1 0 0 0 0 63 76 1 0 0 0 0 63121 1 6 0 0 0 64 68 1 0 0 0 0 64 69 1 0 0 0 0 64122 1 0 0 0 0 65 85 1 0 0 0 0 65123 1 0 0 0 0 66 68 1 0 0 0 0 66124 1 0 0 0 0 67 70 1 0 0 0 0 67 71 1 0 0 0 0 67125 1 0 0 0 0 68126 1 0 0 0 0 69 90 1 6 0 0 0 69127 1 0 0 0 0 70 88 1 0 0 0 0 70128 1 6 0 0 0 71 79 1 0 0 0 0 71129 1 0 0 0 0 72 75 1 0 0 0 0 72 78 1 0 0 0 0 72130 1 0 0 0 0 73 77 1 0 0 0 0 73131 1 0 0 0 0 74 75 1 0 0 0 0 74132 1 0 0 0 0 75133 1 0 0 0 0 76 93 1 0 0 0 0 76134 1 0 0 0 0 77 84 1 0 0 0 0 77135 1 0 0 0 0 78 80 1 0 0 0 0 78136 1 0 0 0 0 79 83 1 0 0 0 0 79137 1 0 0 0 0 79138 1 0 0 0 0 80 94 1 6 0 0 0 80140 1 0 0 0 0 81 82 1 0 0 0 0 81 86 1 0 0 0 0 81139 1 0 0 0 0 82141 1 0 0 0 0 83 99 1 0 0 0 0 84 89 1 0 0 0 0 84142 1 0 0 0 0 85144 1 0 0 0 0 85145 1 0 0 0 0 86 87 1 0 0 0 0 86146 1 0 0 0 0 87 92 1 0 0 0 0 87147 1 0 0 0 0 88 95 1 0 0 0 0 88148 1 0 0 0 0 89 91 1 0 0 0 0 89149 1 0 0 0 0 90150 1 0 0 0 0 90151 1 0 0 0 0 91 97 1 1 0 0 0 91152 1 0 0 0 0 92 98 1 6 0 0 0 92153 1 0 0 0 0 93155 1 0 0 0 0 93156 1 0 0 0 0 94161 1 0 0 0 0 94162 1 0 0 0 0 95163 1 0 0 0 0 95164 1 0 0 0 0 96100 1 0 0 0 0 96165 1 0 0 0 0 97168 1 0 0 0 0 97169 1 0 0 0 0 98170 1 0 0 0 0 98171 1 0 0 0 0 100101 1 0 0 0 0 100174 1 0 0 0 0 101102 1 0 0 0 0 101176 1 0 0 0 0 102103 1 0 0 0 0 102180 1 0 0 0 0 103106 1 6 0 0 0 103182 1 0 0 0 0 104107 1 0 0 0 0 105109 1 0 0 0 0 106188 1 0 0 0 0 106189 1 0 0 0 0 107196 1 0 0 0 0 107197 1 0 0 0 0 107198 1 0 0 0 0 108110 1 0 0 0 0 108200 1 0 0 0 0 108201 1 0 0 0 0 109203 1 0 0 0 0 109204 1 0 0 0 0 109205 1 0 0 0 0 110206 1 0 0 0 0 110207 1 0 0 0 0 M END $$$$ XEO03735 L4 peptide -OEChem-04222010212D 59 58 0 1 0 0 0 0 0999 V2000 6.3301 1.9050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.4641 3.4050 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.9050 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3301 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2320 -1.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7942 0.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 0.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7942 1.9050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 -2.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -2.5950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -2.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9282 2.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 -1.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -0.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 3.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 3.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 4.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 1 17 2 0 0 0 0 1 18 2 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 2 20 2 0 0 0 0 2 21 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 32 1 0 0 0 0 8 24 1 0 0 0 0 8 52 1 0 0 0 0 9 28 1 0 0 0 0 9 53 1 0 0 0 0 10 29 1 0 0 0 0 10 54 1 0 0 0 0 11 30 1 0 0 0 0 11 55 1 0 0 0 0 12 31 1 0 0 0 0 12 56 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 2 0 0 0 0 22 26 1 0 0 0 0 22 35 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 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 33 1 0 0 0 0 25 39 1 0 0 0 0 26 31 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 32 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 34 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 35 36 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 4 3 1 4 1 16 -1 19 -1 M END $$$$ XEO03736 L-4-Carbamoylphenylalanine -OEChem-04222010092D 27 27 0 1 0 0 0 0 0999 V2000 2.5369 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 7 4 1 1 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO03757 L6 peptide -OEChem-04222010152D 35 38 0 0 0 0 0 0 0999 V2000 5.4742 3.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 2.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 2.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 2.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1997 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -1.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -3.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -3.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 0.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -1.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -0.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7561 -0.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -1.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -3.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 3.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -2.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -4.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -3.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 32 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 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 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 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 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M END $$$$ XEO03767 Laccase -OEChem-04222010092D 144144 0 1 0 0 0 0 0999 V2000 12.9292 8.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5664 10.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0312 8.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 7.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 4.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 9.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -8.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -10.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8722 10.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5632 11.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 10.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5632 11.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 8.1356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 8.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 8.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 8.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8233 9.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 9.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 6.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 8.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 5.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -7.8644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -8.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -9.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.3644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -9.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -9.8644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -5.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -9.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9692 9.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1697 11.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4984 11.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6878 10.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9442 9.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 11.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9568 11.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 8.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 7.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 7.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 6.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 9.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 10.2556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 9.6356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 9.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 8.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 8.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 5.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 5.7182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1561 10.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 4.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 3.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 4.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 4.6105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 3.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 3.1606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -7.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -7.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 0.0986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -9.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -9.9844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -9.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -7.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -8.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -8.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -4.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -4.3895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -4.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -4.3394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -10.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 -9.9014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -9.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -8.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -11.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -11.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -3.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 2 0 0 0 0 2 40 1 0 0 0 0 2 97 1 0 0 0 0 3 40 2 0 0 0 0 4 42 2 0 0 0 0 5 47 2 0 0 0 0 6 50 2 0 0 0 0 7 52 2 0 0 0 0 8 57 1 0 0 0 0 8136 1 0 0 0 0 9 58 2 0 0 0 0 10 57 2 0 0 0 0 11 64 2 0 0 0 0 12 65 2 0 0 0 0 13 67 2 0 0 0 0 14 69 2 0 0 0 0 15 72 1 0 0 0 0 15142 1 0 0 0 0 16 74 1 0 0 0 0 16143 1 0 0 0 0 17 72 2 0 0 0 0 18 75 1 0 0 0 0 18144 1 0 0 0 0 19 74 2 0 0 0 0 20 75 2 0 0 0 0 21 32 1 0 0 0 0 21 34 1 0 0 0 0 21 37 1 0 0 0 0 36 22 1 1 0 0 0 22 42 1 0 0 0 0 22 87 1 0 0 0 0 44 23 1 6 0 0 0 23 47 1 0 0 0 0 23 98 1 0 0 0 0 48 24 1 1 0 0 0 24 52 1 0 0 0 0 24104 1 0 0 0 0 25 50 1 0 0 0 0 25110 1 0 0 0 0 25111 1 0 0 0 0 53 26 1 6 0 0 0 26 64 1 0 0 0 0 26113 1 0 0 0 0 54 27 1 1 0 0 0 27 69 1 0 0 0 0 27124 1 0 0 0 0 56 28 1 1 0 0 0 28 58 1 0 0 0 0 28125 1 0 0 0 0 63 29 1 6 0 0 0 29 65 1 0 0 0 0 29129 1 0 0 0 0 59 30 1 1 0 0 0 30 67 1 0 0 0 0 30130 1 0 0 0 0 71 31 1 6 0 0 0 31140 1 0 0 0 0 31141 1 0 0 0 0 32 33 1 0 0 0 0 32 40 1 1 0 0 0 32 76 1 0 0 0 0 33 35 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 83 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 6 0 0 0 38 84 1 0 0 0 0 39 43 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 44 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 44 45 1 0 0 0 0 44 94 1 0 0 0 0 45 46 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 46 50 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48101 1 0 0 0 0 49 51 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 51 57 1 0 0 0 0 51105 1 0 0 0 0 51106 1 0 0 0 0 52 53 1 0 0 0 0 53 60 1 0 0 0 0 53107 1 0 0 0 0 54 55 1 0 0 0 0 54 58 1 0 0 0 0 54108 1 0 0 0 0 55 61 1 0 0 0 0 55 62 1 0 0 0 0 55109 1 0 0 0 0 56 65 1 0 0 0 0 56 66 1 0 0 0 0 56112 1 0 0 0 0 59 64 1 0 0 0 0 59 68 1 0 0 0 0 59114 1 0 0 0 0 60115 1 0 0 0 0 60116 1 0 0 0 0 60117 1 0 0 0 0 61118 1 0 0 0 0 61119 1 0 0 0 0 61120 1 0 0 0 0 62121 1 0 0 0 0 62122 1 0 0 0 0 62123 1 0 0 0 0 63 67 1 0 0 0 0 63 70 1 0 0 0 0 63126 1 0 0 0 0 66 72 1 0 0 0 0 66127 1 0 0 0 0 66128 1 0 0 0 0 68 74 1 0 0 0 0 68131 1 0 0 0 0 68132 1 0 0 0 0 69 71 1 0 0 0 0 70 75 1 0 0 0 0 70133 1 0 0 0 0 70134 1 0 0 0 0 71 73 1 0 0 0 0 71135 1 0 0 0 0 73137 1 0 0 0 0 73138 1 0 0 0 0 73139 1 0 0 0 0 M END $$$$ XEO03778 Lactoferrin -OEChem-04222010212D 445451 0 1 0 0 0 0 0999 V2000 14.1244 9.3363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5908 -3.7851 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 37.7416 -13.9945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9668 2.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5631 2.6482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 4.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5846 -0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 8.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6457 1.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6672 -1.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 12.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7283 0.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 13.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7498 -2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8109 -0.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 17.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4440 -2.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5634 -6.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9229 -8.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3924 -9.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6613 -7.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 19.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8002 -12.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2110 -14.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.6188 -17.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 18.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 17.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5020 0.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 1.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4041 1.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0494 1.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 6.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4867 0.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1320 0.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5693 -0.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0435 -4.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 12.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2146 -0.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 3.4220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 15.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6519 -1.8799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 13.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1382 -3.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.8427 -3.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2267 1.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7224 -5.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9833 -7.0705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 17.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8935 -8.1898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.9217 -8.8713 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0 0 173179 1 0 0 0 0 173363 1 0 0 0 0 174181 1 0 0 0 0 174365 1 0 0 0 0 174366 1 0 0 0 0 175188 1 0 0 0 0 175189 1 0 0 0 0 175368 1 0 0 0 0 176184 1 0 0 0 0 176367 1 0 0 0 0 177369 1 0 0 0 0 177370 1 0 0 0 0 178180 2 0 0 0 0 178371 1 0 0 0 0 180374 1 0 0 0 0 181186 1 0 0 0 0 181375 1 0 0 0 0 181376 1 0 0 0 0 182185 1 0 0 0 0 182377 1 0 0 0 0 184185 2 0 0 0 0 184379 1 0 0 0 0 185382 1 0 0 0 0 186383 1 0 0 0 0 186384 1 0 0 0 0 188387 1 0 0 0 0 188388 1 0 0 0 0 188389 1 0 0 0 0 190192 1 0 0 0 0 190195 1 0 0 0 0 190392 1 0 0 0 0 190393 1 0 0 0 0 191194 1 0 0 0 0 191198 1 0 0 0 0 191395 1 0 0 0 0 192197 1 0 0 0 0 192394 1 0 0 0 0 195196 1 0 0 0 0 195396 1 0 0 0 0 195397 1 0 0 0 0 196201 1 0 0 0 0 196401 1 0 0 0 0 196402 1 0 0 0 0 198404 1 0 0 0 0 198405 1 0 0 0 0 200205 1 0 0 0 0 200208 1 0 0 0 0 200407 1 0 0 0 0 201408 1 0 0 0 0 201409 1 0 0 0 0 202203 1 0 0 0 0 202206 1 0 0 0 0 202412 1 0 0 0 0 205209 1 0 0 0 0 205417 1 0 0 0 0 205418 1 0 0 0 0 206207 1 0 0 0 0 206419 1 0 0 0 0 206420 1 0 0 0 0 207210 2 0 0 0 0 207211 1 0 0 0 0 209212 2 0 0 0 0 209213 1 0 0 0 0 210214 1 0 0 0 0 210435 1 0 0 0 0 211215 2 0 0 0 0 211436 1 0 0 0 0 212217 1 0 0 0 0 212437 1 0 0 0 0 213218 2 0 0 0 0 213438 1 0 0 0 0 214216 2 0 0 0 0 214439 1 0 0 0 0 215216 1 0 0 0 0 215440 1 0 0 0 0 216442 1 0 0 0 0 217219 2 0 0 0 0 217443 1 0 0 0 0 218219 1 0 0 0 0 218444 1 0 0 0 0 219445 1 0 0 0 0 M END $$$$ XEO03793 L-amino-acid oxidase -OEChem-04222010212D 25 25 0 1 0 0 0 0 0999 V2000 5.1350 1.5000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 11 3 1 1 0 0 0 10 4 1 6 0 0 0 4 21 1 0 0 0 0 12 5 1 6 0 0 0 5 22 1 0 0 0 0 13 6 1 6 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ XEO03809 L-Aspartate -OEChem-04222009332D 16 15 0 1 0 0 0 0 0999 V2000 6.8671 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 6 5 1 1 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO03812 L-Canavanine -OEChem-04222010052D 24 23 0 1 0 0 0 0 0999 V2000 4.2690 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 0.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 0.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 0.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 11 2 0 0 0 0 9 4 1 6 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO03813 L-cysteic acid -OEChem-04222010002D 17 16 0 1 0 0 0 0 0999 V2000 3.4030 -0.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 9 7 1 1 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 M END $$$$ XEO03850 Lemon -OEChem-04222010012D 82 85 0 1 0 0 0 0 0999 V2000 5.4641 -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 8.9282 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 Cl 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 9.7942 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 6.5000 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 8.0622 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.5000 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 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0000 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 7.1962 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 4.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2803 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 7.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 8.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0823 9.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 47 2 0 0 0 0 8 48 2 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 9 57 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 58 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 20 40 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 2 0 0 0 0 23 53 1 0 0 0 0 24 30 2 0 0 0 0 24 54 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 25 55 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 27 37 2 0 0 0 0 28 36 1 0 0 0 0 28 38 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 45 2 0 0 0 0 36 46 2 0 0 0 0 37 43 1 0 0 0 0 37 67 1 0 0 0 0 38 44 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 45 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 45 75 1 0 0 0 0 46 76 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 77 1 0 0 0 0 49 78 1 0 0 0 0 49 79 1 0 0 0 0 50 80 1 0 0 0 0 50 81 1 0 0 0 0 50 82 1 0 0 0 0 M END $$$$ XEO03907 Linezolid -OEChem-04222010052D 44 46 0 1 0 0 0 0 0999 V2000 2.5313 -2.4920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -5.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 0.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -3.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 2.0469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4543 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -4.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 4.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 5.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 2.5993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 0.5589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -4.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -3.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -3.4094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -4.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 3.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 2.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -5.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -4.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -4.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -5.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -0.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -0.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -2.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 3.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 5.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 6.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 5.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 6 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END $$$$ XEO03911 Lipoic acid -OEChem-04222009342D 26 26 0 1 0 0 0 0 0999 V2000 8.4813 -0.8341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -0.2463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 0.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -0.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -0.2463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7212 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9813 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5753 -0.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -0.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.1027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3748 0.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 0.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.6613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 -0.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -0.7426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 0.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9165 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 1.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO03912 Listerine -OEChem-04222010022D 85 86 0 1 0 0 0 0 0999 V2000 7.3036 11.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 7.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 10.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 9.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1696 11.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5666 9.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 9.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 8.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6803 8.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0226 8.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 12.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 12.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.4597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4030 6.9597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1350 6.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4597 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4030 5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8240 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5560 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 9.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 10.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 9.6015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5331 9.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1341 10.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 8.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1431 8.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4854 8.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2743 8.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4237 8.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 7.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 8.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5097 12.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 13.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3119 12.5771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3151 12.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3151 12.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 12.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 7.7697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.5797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 6.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 7.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 5.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 6.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 5.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 6.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 9.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 4.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 4.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 8.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 9.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 9.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 9.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 9.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 8.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1531 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 5.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 4.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0700 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3100 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 2 71 1 0 0 0 0 3 28 1 0 0 0 0 3 85 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 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 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 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 52 1 0 0 0 0 15 18 1 0 0 0 0 15 53 1 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 72 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 79 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 M END $$$$ XEO03964 L-pipecolic acid -OEChem-04222010052D 20 20 0 1 0 0 0 0 0999 V2000 2.5369 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -0.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 6 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO03968 L-tryptophan -OEChem-04222009342D 27 28 0 1 0 0 0 0 0999 V2000 7.2566 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.8047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 1.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 0.1883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 2.5508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 8 4 1 1 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO03969 L-Tyrosine -OEChem-04222009342D 24 24 0 1 0 0 0 0 0999 V2000 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 1 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO03978 M8-33 peptide -OEChem-04222009362D 16 16 0 0 0 0 0 0 0999 V2000 2.8660 1.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO03988 Malabaricone C -OEChem-04222010012D 52 53 0 0 0 0 0 0 0999 V2000 3.4030 -2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.1074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 0.7977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 2.2726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 1.5823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 2.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 -2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.1200 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 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 49 1 0 0 0 0 3 21 1 0 0 0 0 3 52 1 0 0 0 0 4 22 1 0 0 0 0 4 50 1 0 0 0 0 5 23 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 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 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 23 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 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END $$$$ XEO04073 meta-toluidine -OEChem-04222009362D 17 17 0 0 0 0 0 0 0999 V2000 3.7320 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO04076 methanesulfonylbenzene -OEChem-04222009542D 18 18 0 0 0 0 0 0 0999 V2000 3.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO04077 Methanol -OEChem-04222009252D 6 5 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END $$$$ XEO04106 Methyl gallate -OEChem-04222009352D 21 21 0 0 0 0 0 0 0999 V2000 2.5369 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO04107 Methyl indole-7-carboxylate -OEChem-04222010082D 22 23 0 0 0 0 0 0 0999 V2000 2.0000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 2.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -0.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 2.6440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO04108 Metronidazole -OEChem-04222009302D 21 21 0 0 0 0 0 0 0999 V2000 5.3692 -1.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5835 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5352 -0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.1744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 0.9143 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5032 -0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 2.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 -0.2568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -0.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.3247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 0.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 1.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ XEO04109 Micafungin -OEChem-04222010072D 160166 0 1 0 0 0 0 0999 V2000 11.6850 10.0958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 6.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 5.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 8.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2981 5.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 3.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 2.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0763 2.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0432 1.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7190 5.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 4.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0490 3.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 7.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9908 3.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 9.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2324 0.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9189 9.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7983 8.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4510 10.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 10.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3278 9.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -4.8690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2414 -7.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 6.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 3.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 4.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 6.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 3.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6502 2.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5594 1.3176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 9.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 -4.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 7.7727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5380 6.1978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8010 6.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1948 7.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 8.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 6.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 6.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6002 3.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8094 4.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 7.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7981 4.7727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2032 3.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 3.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8681 4.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7342 3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 5.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 2.9907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0021 8.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5162 2.5424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7342 5.1978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1111 2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 2.2836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0801 3.3683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7342 6.1978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7842 2.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 9.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6439 4.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5002 6.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2665 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3265 7.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4399 6.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0926 8.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2059 7.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0077 -0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0323 8.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -2.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 -2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2312 -3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 -3.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -4.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -6.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -4.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -6.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 -6.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -8.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -8.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 -11.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 7.7405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 5.8531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 7.3472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 7.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 8.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 8.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 9.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 8.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 7.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9132 4.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 7.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8103 5.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1929 4.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 8.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4173 4.7405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 3.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7397 4.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 4.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3121 6.7347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 3.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 4.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 2.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2142 7.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 8.3055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 3.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 3.6978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9462 4.6152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6481 3.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 3.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2194 2.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2990 2.7882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 8.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6502 1.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 6.0373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9181 5.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 2.7004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 1.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1560 3.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9935 4.7062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1319 4.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 1.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0290 5.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2165 2.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5442 7.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 10.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4051 9.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7439 8.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5476 5.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7885 6.9293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3137 -0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3809 8.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 -2.4668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3434 11.3491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 -3.2738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -6.4494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -4.2687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -7.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -5.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -8.6574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -7.9133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -8.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -8.9463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -10.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -9.5303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -9.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -10.5633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -11.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -11.9615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -11.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 1 21 2 0 0 0 0 1 22 2 0 0 0 0 36 2 1 1 0 0 0 2100 1 0 0 0 0 3 39 2 0 0 0 0 4 40 2 0 0 0 0 44 5 1 6 0 0 0 5121 1 0 0 0 0 45 6 1 1 0 0 0 6124 1 0 0 0 0 47 7 1 1 0 0 0 7125 1 0 0 0 0 52 8 1 1 0 0 0 8126 1 0 0 0 0 9 49 2 0 0 0 0 10 50 2 0 0 0 0 55 11 1 1 0 0 0 11131 1 0 0 0 0 12 51 2 0 0 0 0 58 13 1 1 0 0 0 13132 1 0 0 0 0 59 14 1 1 0 0 0 14133 1 0 0 0 0 15 60 2 0 0 0 0 16 61 2 0 0 0 0 17 64 2 0 0 0 0 18 67 1 0 0 0 0 19 70 1 0 0 0 0 19141 1 0 0 0 0 20144 1 0 0 0 0 23 33 1 0 0 0 0 23 78 1 0 0 0 0 24 84 1 0 0 0 0 24 85 1 0 0 0 0 25 35 1 0 0 0 0 25 37 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 26 46 1 0 0 0 0 26 50 1 0 0 0 0 27 40 1 0 0 0 0 27 47 1 0 0 0 0 27107 1 0 0 0 0 28 41 1 0 0 0 0 28 51 1 0 0 0 0 28108 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29115 1 0 0 0 0 30 54 1 0 0 0 0 30 60 1 0 0 0 0 30122 1 0 0 0 0 57 31 1 1 0 0 0 31 64 1 0 0 0 0 31130 1 0 0 0 0 32 61 1 0 0 0 0 32134 1 0 0 0 0 32135 1 0 0 0 0 33 76 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 1 0 0 0 34 90 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 35 91 1 1 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 39 41 1 0 0 0 0 41 44 1 0 0 0 0 41 98 1 1 0 0 0 42 43 1 0 0 0 0 42 49 1 0 0 0 0 42 99 1 1 0 0 0 43 45 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44 53 1 0 0 0 0 44103 1 0 0 0 0 45 46 1 0 0 0 0 45104 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 47 52 1 0 0 0 0 47109 1 0 0 0 0 48 51 1 0 0 0 0 48 55 1 0 0 0 0 48110 1 1 0 0 0 50 54 1 0 0 0 0 52 56 1 0 0 0 0 52111 1 0 0 0 0 53 61 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 54 58 1 0 0 0 0 54114 1 6 0 0 0 55 59 1 0 0 0 0 55116 1 0 0 0 0 56 57 1 0 0 0 0 56117 1 0 0 0 0 56118 1 0 0 0 0 57 60 1 0 0 0 0 57119 1 0 0 0 0 58 62 1 0 0 0 0 58120 1 0 0 0 0 59 63 1 0 0 0 0 59123 1 0 0 0 0 62127 1 0 0 0 0 62128 1 0 0 0 0 62129 1 0 0 0 0 63 65 2 0 0 0 0 63 66 1 0 0 0 0 64 69 1 0 0 0 0 65 67 1 0 0 0 0 65136 1 0 0 0 0 66 68 2 0 0 0 0 66137 1 0 0 0 0 67 70 2 0 0 0 0 68 70 1 0 0 0 0 68138 1 0 0 0 0 69 71 2 0 0 0 0 69 72 1 0 0 0 0 71 73 1 0 0 0 0 71139 1 0 0 0 0 72 74 2 0 0 0 0 72140 1 0 0 0 0 73 75 2 0 0 0 0 73142 1 0 0 0 0 74 75 1 0 0 0 0 74143 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77145 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 80146 1 0 0 0 0 81 83 2 0 0 0 0 81147 1 0 0 0 0 82 84 2 0 0 0 0 82148 1 0 0 0 0 83 84 1 0 0 0 0 83149 1 0 0 0 0 85 86 1 0 0 0 0 85150 1 0 0 0 0 85151 1 0 0 0 0 86 87 1 0 0 0 0 86152 1 0 0 0 0 86153 1 0 0 0 0 87 88 1 0 0 0 0 87154 1 0 0 0 0 87155 1 0 0 0 0 88 89 1 0 0 0 0 88156 1 0 0 0 0 88157 1 0 0 0 0 89158 1 0 0 0 0 89159 1 0 0 0 0 89160 1 0 0 0 0 M END $$$$ XEO04116 Minocycline -OEChem-04222010202D 60 63 0 1 0 0 0 0 0999 V2000 6.0678 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 -1.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0678 0.5969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9338 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.4031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3796 -2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6477 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -1.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -1.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -2.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0634 -3.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9129 -2.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 -1.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 -1.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 -2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9515 -3.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 41 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 54 1 0 0 0 0 7 29 2 0 0 0 0 15 8 1 6 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 6 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 6 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 30 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END $$$$ XEO04119 Lycotoxin I -OEChem-04222010202D 425429 0 1 0 0 0 0 0999 V2000 17.3267 -12.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 -10.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 -9.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -10.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5273 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 -12.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 10.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 8.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5273 8.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 10.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3267 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 8.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 11.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 10.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 9.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1972 12.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 8.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8626 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6613 6.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1305 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3267 -11.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5946 -11.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 -4.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5273 -4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0587 -11.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 -4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 -4.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 -4.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 9.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8626 -11.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4698 -8.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3267 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 9.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5273 9.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 9.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 9.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0587 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 9.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5946 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 9.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5991 -4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8626 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4312 5.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1254 13.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1305 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 6.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 12.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9093 4.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3933 6.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8626 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 3.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 5.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1927 -11.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1927 -12.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4606 -11.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0587 -13.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6613 -4.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6613 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 -4.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7953 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4606 -10.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7286 -12.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9292 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7286 -11.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3267 -11.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 -11.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9247 -11.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7953 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1034 -9.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -11.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -4.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0587 -14.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 -12.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8626 -13.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 9.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1972 8.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3933 -4.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9247 -10.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4651 -4.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3312 7.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 -7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9292 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8621 -8.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1927 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5273 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 -11.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1927 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -13.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 9.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1972 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3933 9.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0950 -9.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7111 -7.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6613 9.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3933 10.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 9.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0632 9.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 10.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8626 -14.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 9.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4606 2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3933 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0587 -9.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 11.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6613 8.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 9.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5273 9.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7953 9.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9247 2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3312 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4651 8.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 8.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9800 -7.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5991 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3312 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3267 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7286 2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5991 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7331 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4606 3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 7.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6779 -6.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7908 2.3450 0.0000 C 0 0 0 0 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0 0 0 0 264267 1 0 0 0 0 264531 1 0 0 0 0 265268 2 0 0 0 0 265532 1 0 0 0 0 266272 1 0 0 0 0 266273 1 0 0 0 0 266536 1 0 0 0 0 267271 2 0 0 0 0 267537 1 0 0 0 0 268271 1 0 0 0 0 268538 1 0 0 0 0 269274 1 0 0 0 0 269539 1 0 0 0 0 270275 2 0 0 0 0 270540 1 0 0 0 0 271541 1 0 0 0 0 272542 1 0 0 0 0 272543 1 0 0 0 0 274276 2 0 0 0 0 274544 1 0 0 0 0 275276 1 0 0 0 0 275545 1 0 0 0 0 276546 1 0 0 0 0 277278 1 0 0 0 0 277279 1 0 0 0 0 277548 1 0 0 0 0 278280 1 0 0 0 0 278550 1 0 0 0 0 278551 1 0 0 0 0 280281 2 0 0 0 0 280282 1 0 0 0 0 281283 1 0 0 0 0 281554 1 0 0 0 0 282284 2 0 0 0 0 282555 1 0 0 0 0 283285 2 0 0 0 0 283556 1 0 0 0 0 284285 1 0 0 0 0 284557 1 0 0 0 0 285558 1 0 0 0 0 M END $$$$ XEO04147 Mucobromic acid -OEChem-04222010092D 11 10 0 0 0 0 0 0 0999 V2000 4.2690 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END $$$$ XEO04148 Mucochloric acid -OEChem-04222010092D 11 10 0 0 0 0 0 0 0999 V2000 4.2690 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END $$$$ XEO04161 Myricitrin -OEChem-04222010112D 53 56 0 1 0 0 0 0 0999 V2000 4.2690 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -1.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 17 2 1 1 0 0 0 2 19 1 0 0 0 0 13 3 1 6 0 0 0 3 42 1 0 0 0 0 14 4 1 1 0 0 0 4 43 1 0 0 0 0 15 5 1 6 0 0 0 5 44 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 21 2 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 6 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END $$$$ XEO04162 Myristic acid -OEChem-04222009382D 44 43 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 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 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 14.6613 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 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4617 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 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 13.3278 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 -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 14.9713 0.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3513 1.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END $$$$ XEO04208 N1-(7-chloroquinolin-4-yl)ethane-1,2-diamine -OEChem-04222010042D 27 28 0 0 0 0 0 0 0999 V2000 2.0000 -2.8168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -2.7927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 0.1247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 0.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 0.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 2.2899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 1.5997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -0.9827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.8273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 1.8973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ XEO04245 Neoeriocitrin -OEChem-04222010022D 74 78 0 1 0 0 0 0 0999 V2000 6.8671 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0910 2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -3.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 2.3829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9790 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 4.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.3696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6293 3.0029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 3.3628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 4.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6291 2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 19 1 1 6 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 20 4 1 1 0 0 0 4 28 1 0 0 0 0 17 5 1 1 0 0 0 5 58 1 0 0 0 0 18 6 1 6 0 0 0 6 59 1 0 0 0 0 21 7 1 1 0 0 0 7 60 1 0 0 0 0 23 8 1 1 0 0 0 8 61 1 0 0 0 0 24 9 1 6 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 71 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 73 1 0 0 0 0 15 42 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 1 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 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 1 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 34 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 1 0 0 0 33 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 M END $$$$ XEO04246 Neohesperidin -OEChem-04222010052D 77 81 0 1 0 0 0 0 0999 V2000 6.8671 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 1.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 1.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 2.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0910 2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 4.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.3696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.3696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -3.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -2.3696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -1.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7671 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 2.1929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9790 0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 2.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3589 2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4987 3.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2269 2.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3666 4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2307 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1025 5.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -4.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9791 -0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -5.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -3.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3064 -0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1626 1.8809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1632 3.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 3.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3565 1.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 4.0017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 4.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6291 2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7225 5.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1049 5.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4825 5.1819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 19 1 1 6 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 20 4 1 1 0 0 0 4 28 1 0 0 0 0 17 5 1 1 0 0 0 5 59 1 0 0 0 0 18 6 1 6 0 0 0 6 60 1 0 0 0 0 21 7 1 1 0 0 0 7 61 1 0 0 0 0 23 8 1 1 0 0 0 8 62 1 0 0 0 0 24 9 1 6 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 72 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 74 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 1 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 1 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 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 1 0 0 0 33 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 73 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 END $$$$ XEO04322 n-Methyl-D-valine -OEChem-04222010152D 22 21 0 1 0 0 0 0 0999 V2000 2.5369 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 8 2 0 0 0 0 5 3 1 1 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO04325 Nodakenetin -OEChem-04222009562D 32 34 0 1 0 0 0 0 0999 V2000 7.3424 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9260 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3122 0.7572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -1.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8798 -1.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5460 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5460 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3060 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2360 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 M END $$$$ XEO04329 Norgestimate -OEChem-04222010152D 58 61 0 1 0 0 0 0 0999 V2000 10.5516 1.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5672 -0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -2.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -2.9022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 0.1501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7953 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9293 -1.3499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0632 -0.8499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7415 0.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9293 0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7415 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0632 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3251 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -1.3567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9453 -2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -1.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4644 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1268 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -1.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -1.7692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 -0.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5308 1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4905 -1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2789 -1.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 0.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 -0.7646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7860 0.0649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 -0.5069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1634 -2.9718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 -2.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4059 1.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0074 1.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -3.3951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 -3.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8365 -0.3106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2393 2.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3923 1.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6193 1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -0.7353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -1.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -3.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9362 2.9480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6380 0.7171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7766 1.5829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9109 1.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 25 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 1 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 1 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 6 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 1 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 3 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END $$$$ XEO04331 Norspermidine -OEChem-04222009332D 26 25 0 0 0 0 0 0 0999 V2000 6.0010 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END $$$$ XEO04337 NRC-16 peptide -OEChem-04222010182D 323327 0 1 0 0 0 0 0999 V2000 27.0778 -8.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3849 -5.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7456 -9.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4385 -12.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1387 -6.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 13.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6847 -10.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4458 -3.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0460 11.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 16.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2786 -1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2606 -3.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1891 1.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6632 -10.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 8.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5068 -2.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1997 -5.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1175 6.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 3.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 4.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4314 -7.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4564 -10.4004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0957 -6.4726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0813 -10.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3955 -12.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7815 -5.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4994 -12.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3996 12.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 14.7802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0203 -12.3465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7135 -2.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1567 -4.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5065 -15.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 25.7886 -9.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0312 -5.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1028 -10.9385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8101 -9.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4279 -5.7284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.7921 -11.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0993 -8.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0742 -6.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7276 -11.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4349 -10.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7385 -4.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4994 -10.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 -12.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6888 13.2916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0383 -10.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0097 -5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3634 -5.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 13.0854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7491 -11.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0707 -4.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4494 -5.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5532 -11.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0168 -10.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8030 -5.3965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1493 -13.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9995 14.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0830 -11.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4924 -6.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5532 -12.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 15.5245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0424 13.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0418 -12.5527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3275 -9.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3566 12.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3814 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5139 -6.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 -11.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 15.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8171 -14.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7312 -13.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6872 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0 0 0 0 0 0 0 13.8604 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3877 -14.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0558 -15.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 16.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1926 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2571 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6143 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5713 -2.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4888 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 10.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 17.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2106 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3310 -11.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2266 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3238 -15.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5033 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8640 -3.7822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7350 -2.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7818 8.0009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1140 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7.8174 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 6.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 7.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 61 2 0 0 0 0 2 62 2 0 0 0 0 3 64 2 0 0 0 0 4 73 2 0 0 0 0 5 75 2 0 0 0 0 6 85 2 0 0 0 0 7 91 2 0 0 0 0 8 97 2 0 0 0 0 9103 2 0 0 0 0 10106 2 0 0 0 0 11121 2 0 0 0 0 12123 2 0 0 0 0 13127 2 0 0 0 0 14128 2 0 0 0 0 15136 2 0 0 0 0 16138 2 0 0 0 0 17139 2 0 0 0 0 18148 2 0 0 0 0 19151 2 0 0 0 0 20155 2 0 0 0 0 53 21 1 6 0 0 0 21 61 1 0 0 0 0 21164 1 0 0 0 0 55 22 1 1 0 0 0 22 64 1 0 0 0 0 22168 1 0 0 0 0 59 23 1 6 0 0 0 23 62 1 0 0 0 0 23172 1 0 0 0 0 57 24 1 1 0 0 0 24 73 1 0 0 0 0 24176 1 0 0 0 0 63 25 1 6 0 0 0 25 91 1 0 0 0 0 25195 1 0 0 0 0 26 75 1 0 0 0 0 78 26 1 1 0 0 0 26199 1 0 0 0 0 27 81 1 0 0 0 0 27 83 1 0 0 0 0 27207 1 0 0 0 0 72 28 1 6 0 0 0 28103 1 0 0 0 0 28212 1 0 0 0 0 84 29 1 1 0 0 0 29 85 1 0 0 0 0 29215 1 0 0 0 0 86 30 1 1 0 0 0 30128 1 0 0 0 0 30238 1 0 0 0 0 31 89 1 0 0 0 0 31134 1 0 0 0 0 31241 1 0 0 0 0 32 97 1 0 0 0 0 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0 0 0 0 80193 1 0 0 0 0 80194 1 0 0 0 0 81196 1 0 0 0 0 82 90 1 0 0 0 0 82197 1 0 0 0 0 82198 1 0 0 0 0 83100 2 0 0 0 0 84 92 1 0 0 0 0 84106 1 0 0 0 0 84200 1 0 0 0 0 86 91 1 0 0 0 0 86 94 1 0 0 0 0 86201 1 0 0 0 0 87102 1 0 0 0 0 87202 1 0 0 0 0 87203 1 0 0 0 0 88204 1 0 0 0 0 88205 1 0 0 0 0 88206 1 0 0 0 0 89208 1 0 0 0 0 89209 1 0 0 0 0 90 99 1 0 0 0 0 90210 1 0 0 0 0 90211 1 0 0 0 0 92 96 1 0 0 0 0 92213 1 0 0 0 0 92214 1 0 0 0 0 93216 1 0 0 0 0 93217 1 0 0 0 0 94101 1 0 0 0 0 94218 1 0 0 0 0 94219 1 0 0 0 0 95108 1 0 0 0 0 95220 1 0 0 0 0 96105 1 0 0 0 0 96221 1 0 0 0 0 96222 1 0 0 0 0 98223 1 0 0 0 0 98224 1 0 0 0 0 98225 1 0 0 0 0 99115 1 0 0 0 0 99226 1 0 0 0 0 99227 1 0 0 0 0 100110 1 0 0 0 0 100228 1 0 0 0 0 101112 1 0 0 0 0 101117 2 0 0 0 0 102229 1 0 0 0 0 102230 1 0 0 0 0 103104 1 0 0 0 0 104125 1 0 0 0 0 104231 1 0 0 0 0 105119 1 0 0 0 0 105232 1 0 0 0 0 105233 1 0 0 0 0 106126 1 0 0 0 0 107109 1 0 0 0 0 107127 1 0 0 0 0 107234 1 0 0 0 0 108110 2 0 0 0 0 108235 1 0 0 0 0 109111 1 0 0 0 0 109236 1 0 0 0 0 109237 1 0 0 0 0 110239 1 0 0 0 0 111129 1 0 0 0 0 111130 1 0 0 0 0 111240 1 0 0 0 0 112118 1 0 0 0 0 112131 2 0 0 0 0 113116 1 0 0 0 0 113123 1 0 0 0 0 113242 1 0 0 0 0 114121 1 0 0 0 0 114122 1 0 0 0 0 114243 1 0 0 0 0 115244 1 0 0 0 0 115245 1 0 0 0 0 116120 1 0 0 0 0 116247 1 0 0 0 0 116248 1 0 0 0 0 117249 1 0 0 0 0 118137 2 0 0 0 0 119253 1 0 0 0 0 119254 1 0 0 0 0 120132 1 0 0 0 0 120255 1 0 0 0 0 120256 1 0 0 0 0 122140 1 0 0 0 0 122257 1 0 0 0 0 122258 1 0 0 0 0 124139 1 0 0 0 0 124262 1 0 0 0 0 124263 1 0 0 0 0 125264 1 0 0 0 0 125265 1 0 0 0 0 125266 1 0 0 0 0 126267 1 0 0 0 0 126268 1 0 0 0 0 126269 1 0 0 0 0 128142 1 0 0 0 0 129271 1 0 0 0 0 129272 1 0 0 0 0 129273 1 0 0 0 0 130274 1 0 0 0 0 130275 1 0 0 0 0 130276 1 0 0 0 0 131141 1 0 0 0 0 131279 1 0 0 0 0 132145 1 0 0 0 0 132280 1 0 0 0 0 132281 1 0 0 0 0 133138 1 0 0 0 0 133147 1 0 0 0 0 133282 1 0 0 0 0 135136 1 0 0 0 0 135150 1 0 0 0 0 135283 1 0 0 0 0 137144 1 0 0 0 0 137284 1 0 0 0 0 140152 2 0 0 0 0 141144 2 0 0 0 0 141289 1 0 0 0 0 142291 1 0 0 0 0 142292 1 0 0 0 0 143148 1 0 0 0 0 143149 1 0 0 0 0 143290 1 0 0 0 0 144295 1 0 0 0 0 145293 1 0 0 0 0 145294 1 0 0 0 0 146151 1 0 0 0 0 146298 1 0 0 0 0 146299 1 0 0 0 0 147301 1 0 0 0 0 147302 1 0 0 0 0 147303 1 0 0 0 0 149153 1 0 0 0 0 149304 1 0 0 0 0 149305 1 0 0 0 0 150306 1 0 0 0 0 150307 1 0 0 0 0 150308 1 0 0 0 0 152311 1 0 0 0 0 153155 1 0 0 0 0 153314 1 0 0 0 0 153315 1 0 0 0 0 154321 1 0 0 0 0 M END $$$$ XEO04350 Octadecyl gallate -OEChem-04222010072D 72 72 0 0 0 0 0 0 0999 V2000 9.7942 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 7.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -8.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -2.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 0.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 -0.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -6.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -5.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -5.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -6.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8501 1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 1.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -7.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -7.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 1.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5388 1.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -7.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -7.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 3.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 2.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -9.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -8.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -8.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -9.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -9.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 6.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 7.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 9.1550 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 24 2 0 0 0 0 3 28 1 0 0 0 0 3 70 1 0 0 0 0 4 29 1 0 0 0 0 4 71 1 0 0 0 0 5 30 1 0 0 0 0 5 72 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 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 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 M END $$$$ XEO04352 1,8-Diaminooctane -OEChem-04222009552D 30 29 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ XEO04393 O-Methyl-D-tyrosine -OEChem-04222010152D 27 27 0 1 0 0 0 0 0999 V2000 2.8660 -3.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 6 4 1 6 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ XEO04419 Oxantel -OEChem-04222010112D 32 33 0 0 0 0 0 0 0999 V2000 2.0000 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.0600 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 5.4641 3.0600 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 2.8660 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 4.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7500 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 2.0000 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 32 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 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 9 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 10 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 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 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 M END $$$$ XEO04438 Palmitoyl-DL-carnitine -OEChem-04222009252D 73 72 0 1 0 0 0 0 0999 V2000 14.9904 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -2.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.1244 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.7224 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 18.4545 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0885 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -0.6160 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 9.7942 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 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 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1210 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3239 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1445 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7645 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6254 0.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3985 1.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5515 1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5515 -0.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7785 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6254 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1928 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 -1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 -0.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9938 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6569 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 24 2 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 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 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 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 19 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 26 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 25 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 M CHG 2 3 -1 5 1 M END $$$$ XEO04468 Papillosin -OEChem-04222010212D 93 92 0 1 0 0 0 0 0999 V2000 6.0168 1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4809 0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 4.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9450 1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -3.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7488 1.8840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 2.9764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3469 2.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 4.3348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 3.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6148 2.3840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6148 3.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 4.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1148 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4809 1.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7488 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 4.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5668 4.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 3.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 0.3840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9132 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 3.5688 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.2129 1.8840 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0168 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2129 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2856 2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0789 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0789 0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -2.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4187 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -4.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 2.5674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2163 3.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2137 3.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9806 3.6148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4948 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 5.2543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 5.3307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 4.4572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6745 3.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1774 4.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 4.8739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1518 5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3048 5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 4.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 3.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7348 4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 2.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 1.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 1.8246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6569 2.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 4.1514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2129 2.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 1.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 1.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 0.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6023 0.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0009 0.3014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 2.8411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 2.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 -0.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 4.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0789 3.0040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7689 -0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6159 0.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3889 0.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 4.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 4.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 3.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -1.0791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -5.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -4.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 -4.5791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -5.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -5.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 25 2 0 0 0 0 5 33 2 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 40 2 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 27 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 10 65 1 0 0 0 0 11 26 1 0 0 0 0 11 36 1 0 0 0 0 11 76 1 0 0 0 0 12 28 1 0 0 0 0 12 35 1 0 0 0 0 12 77 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 20 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 3 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 41 42 1 0 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 M END $$$$ XEO04469 para-anisidine -OEChem-04222009362D 18 18 0 0 0 0 0 0 0999 V2000 2.8660 -1.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO04473 para-ethylaniline -OEChem-04222009382D 20 20 0 0 0 0 0 0 0999 V2000 2.8660 2.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO04475 para-toluidine -OEChem-04222009362D 17 17 0 0 0 0 0 0 0999 V2000 2.8660 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO04478 Patulin -OEChem-04222009312D 17 18 0 1 0 0 0 0 0999 V2000 2.0000 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO04482 p-Coumaric acid -OEChem-04222010072D 20 20 0 0 0 0 0 0 0999 V2000 2.8660 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO04512 Penicillenol A1 -OEChem-04222010212D 48 48 0 1 0 0 0 0 0999 V2000 6.6400 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -3.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -3.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -3.1268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2387 -0.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8265 0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.4358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3667 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -3.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 0.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -0.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -3.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 3.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -5.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 4.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 -0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 4.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 5.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 4.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 13 2 1 1 0 0 0 2 45 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 6 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 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 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 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ XEO04513 Penicillenol A2 -OEChem-04222010222D 48 48 0 1 0 0 0 0 0999 V2000 6.6400 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -3.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -3.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -3.1268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2387 -0.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8265 0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.4358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3667 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -3.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 0.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -0.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -3.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 3.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -5.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 3.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 4.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 -0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 4.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 5.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 4.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 13 2 1 6 0 0 0 2 45 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 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 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 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END $$$$ XEO04514 Penicillenol B1 -OEChem-04222010202D 45 45 0 1 0 0 0 0 0999 V2000 4.9019 1.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 -1.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -1.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 0.5127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8909 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4732 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7099 -0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0501 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9197 0.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 0.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6441 2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9160 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2968 1.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0250 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 -0.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -0.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2264 3.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4983 3.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6667 2.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1149 3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -3.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -2.3011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -3.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -2.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END $$$$ XEO04515 Penicillenol B2 -OEChem-04222010202D 45 45 0 1 0 0 0 0 0999 V2000 5.1843 1.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -1.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -1.7307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.5127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1733 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3379 2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3324 2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 0.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 1.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 1.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9969 0.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7251 0.9454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9265 2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 1.3257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3074 1.6499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4259 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2444 -0.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 -0.1487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5088 3.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7807 3.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9491 2.5613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3973 3.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -3.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 -2.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.0584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 0.5524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -0.3679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END $$$$ XEO04516 Penicillenol C1 -OEChem-04222010212D 46 46 0 1 0 0 0 0 0999 V2000 2.5896 -4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -3.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -3.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -3.1268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2387 -0.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.4358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -3.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 0.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -3.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -0.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -5.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 -0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 3.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 4.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 5.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 4.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 40 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 6 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 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 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END $$$$ XEO04517 Penicillenol C2 -OEChem-04222010222D 46 46 0 1 0 0 0 0 0999 V2000 2.5896 -4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -3.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -3.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 -3.1268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2387 -0.4531 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.4358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0576 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 2.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 3.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -3.9663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 0.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -3.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -0.0901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 1.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 0.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.2838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -5.3346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -4.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.3059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -3.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 1.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 -0.9696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 3.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 3.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 4.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5297 5.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 4.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 0 0 0 1 40 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 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 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 M END $$$$ XEO04518 Penicillic acid -OEChem-04222010082D 22 21 0 0 0 0 0 0 0999 V2000 5.1350 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0431 -0.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4231 1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ XEO04522 Pentagalloylglucose -OEChem-04222009592D 99104 0 1 0 0 0 0 0999 V2000 8.5991 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 5.5000 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 6.0010 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 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 11.1972 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.5000 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 8.5991 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -5.5000 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 12.0632 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.5000 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 6.8671 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 27 2 1 1 0 0 0 2 33 1 0 0 0 0 28 3 1 6 0 0 0 3 34 1 0 0 0 0 29 4 1 6 0 0 0 4 35 1 0 0 0 0 31 5 1 1 0 0 0 5 36 1 0 0 0 0 6 32 1 0 0 0 0 6 39 1 0 0 0 0 7 33 2 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 36 2 0 0 0 0 11 39 2 0 0 0 0 12 51 1 0 0 0 0 12 85 1 0 0 0 0 13 52 1 0 0 0 0 13 86 1 0 0 0 0 14 53 1 0 0 0 0 14 87 1 0 0 0 0 15 54 1 0 0 0 0 15 88 1 0 0 0 0 16 55 1 0 0 0 0 16 89 1 0 0 0 0 17 56 1 0 0 0 0 17 90 1 0 0 0 0 18 59 1 0 0 0 0 18 91 1 0 0 0 0 19 60 1 0 0 0 0 19 92 1 0 0 0 0 20 61 1 0 0 0 0 20 93 1 0 0 0 0 21 62 1 0 0 0 0 21 94 1 0 0 0 0 22 63 1 0 0 0 0 22 95 1 0 0 0 0 23 64 1 0 0 0 0 23 96 1 0 0 0 0 24 65 1 0 0 0 0 24 97 1 0 0 0 0 25 66 1 0 0 0 0 25 98 1 0 0 0 0 26 67 1 0 0 0 0 26 99 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 1 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 43 2 0 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 38 46 1 0 0 0 0 39 42 1 0 0 0 0 40 47 2 0 0 0 0 40 48 1 0 0 0 0 41 49 2 0 0 0 0 41 50 1 0 0 0 0 42 57 2 0 0 0 0 42 58 1 0 0 0 0 43 52 1 0 0 0 0 43 75 1 0 0 0 0 44 51 2 0 0 0 0 44 76 1 0 0 0 0 45 54 1 0 0 0 0 45 77 1 0 0 0 0 46 53 2 0 0 0 0 46 78 1 0 0 0 0 47 56 1 0 0 0 0 47 79 1 0 0 0 0 48 55 2 0 0 0 0 48 80 1 0 0 0 0 49 62 1 0 0 0 0 49 81 1 0 0 0 0 50 61 2 0 0 0 0 50 82 1 0 0 0 0 51 59 1 0 0 0 0 52 59 2 0 0 0 0 53 60 1 0 0 0 0 54 60 2 0 0 0 0 55 63 1 0 0 0 0 56 63 2 0 0 0 0 57 66 1 0 0 0 0 57 83 1 0 0 0 0 58 65 2 0 0 0 0 58 84 1 0 0 0 0 61 64 1 0 0 0 0 62 64 2 0 0 0 0 65 67 1 0 0 0 0 66 67 2 0 0 0 0 M END $$$$ XEO04525 Pep-1 peptide -OEChem-04222010192D 74 78 0 1 0 0 0 0 0999 V2000 6.3301 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2500 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 10.6603 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 -1.2153 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 14.1923 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1923 -1.7292 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 6.0010 -2.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 -3.9046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 -0.5954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 -3.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7281 -1.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 67 1 0 0 0 0 6 27 2 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 12 9 1 6 0 0 0 9 14 1 0 0 0 0 9 48 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 10 60 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 6 0 0 0 11 46 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 47 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 15 27 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 17 22 2 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 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 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 32 37 2 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 39 1 0 0 0 0 36 65 1 0 0 0 0 37 40 1 0 0 0 0 37 66 1 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 43 1 0 0 0 0 41 70 1 0 0 0 0 42 44 2 0 0 0 0 42 71 1 0 0 0 0 43 45 2 0 0 0 0 43 72 1 0 0 0 0 44 45 1 0 0 0 0 44 73 1 0 0 0 0 45 74 1 0 0 0 0 M END $$$$ XEO04557 2,4-Di-tert-butylphenol -OEChem-04222009352D 37 37 0 0 0 0 0 0 0999 V2000 2.5369 0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8890 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -2.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -1.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 -2.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0380 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 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 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 14 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 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 M END $$$$ XEO04563 Phosphate -OEChem-04222009252D 5 4 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 M CHG 3 2 -1 3 -1 4 -1 M END $$$$ XEO04564 Phosphorylserine -OEChem-04222009242D 19 18 0 1 0 0 0 0 0999 V2000 3.4030 -0.4050 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0950 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1350 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO04603 Picolinic acid -OEChem-04222009252D 14 14 0 0 0 0 0 0 0999 V2000 2.5369 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END $$$$ XEO04609 Pinguisenol -OEChem-04222010172D 42 43 0 1 0 0 0 0 0999 V2000 2.5000 0.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 0.3776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2320 -0.6224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1783 -0.9271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3660 0.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1783 0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.3776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5000 -0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7908 -1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.1876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 0.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -1.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -1.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 -0.5371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2228 0.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -0.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -1.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 1.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -2.2424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 -1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -2.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0783 -1.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.8776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.7067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 1 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 1 0 0 0 4 8 1 0 0 0 0 4 13 1 1 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 1 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 39 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END $$$$ XEO04611 Piperacillin-Tazobactam -OEChem-04222010192D 95 99 0 1 0 0 0 0 0999 V2000 4.2398 3.9019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 11.1179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7846 6.8546 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.9308 4.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 4.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 1.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 0.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 1.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 9.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4756 7.8056 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1228 8.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 10.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 13.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 14.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 16.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 2.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5501 2.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 9.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4161 2.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1707 11.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 3.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 12.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3145 14.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 16.5434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 3.0929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2887 3.5929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2398 2.2839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2804 3.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 2.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 1.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 10.8089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4235 10.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 9.4998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8763 10.8130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8763 9.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 10.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 9.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 8.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 11.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 11.9733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5321 11.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 12.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 10.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 13.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 12.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 10.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 15.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 11.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 16.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 14.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 15.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 17.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 18.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 4.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 4.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 3.5979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 2.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 1.9911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 4.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 4.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 11.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 9.0614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 11.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3432 4.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 10.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 11.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 11.3982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 9.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 9.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5969 10.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 12.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 4.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 12.4126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 13.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 13.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 10.3117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 12.6075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 9.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 15.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 14.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.0435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 16.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 16.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 17.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 18.0159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 18.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 18.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 17.7799 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 25 1 0 0 0 0 1 26 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 6 29 2 0 0 0 0 7 32 1 0 0 0 0 7 70 1 0 0 0 0 8 32 2 0 0 0 0 9 37 2 0 0 0 0 10 41 1 0 0 0 0 11 41 2 0 0 0 0 12 43 2 0 0 0 0 13 48 2 0 0 0 0 14 54 2 0 0 0 0 15 55 2 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 17 38 1 0 0 0 0 18 33 1 0 0 0 0 18 35 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 36 20 1 1 0 0 0 20 43 1 0 0 0 0 20 78 1 0 0 0 0 21 42 1 0 0 0 0 44 22 1 6 0 0 0 22 48 1 0 0 0 0 22 81 1 0 0 0 0 23 48 1 0 0 0 0 23 51 1 0 0 0 0 23 54 1 0 0 0 0 24 53 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 6 0 0 0 26 28 1 0 0 0 0 26 58 1 6 0 0 0 27 32 1 6 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 33 36 1 0 0 0 0 33 67 1 6 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 6 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 38 42 2 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 42 79 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 80 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 46 49 1 0 0 0 0 46 82 1 0 0 0 0 47 50 2 0 0 0 0 47 83 1 0 0 0 0 49 52 2 0 0 0 0 49 84 1 0 0 0 0 50 52 1 0 0 0 0 50 85 1 0 0 0 0 51 53 1 0 0 0 0 51 86 1 0 0 0 0 51 87 1 0 0 0 0 52 88 1 0 0 0 0 53 89 1 0 0 0 0 53 90 1 0 0 0 0 54 55 1 0 0 0 0 56 57 1 0 0 0 0 56 91 1 0 0 0 0 56 92 1 0 0 0 0 57 93 1 0 0 0 0 57 94 1 0 0 0 0 57 95 1 0 0 0 0 M CHG 2 3 1 10 -1 M END $$$$ XEO04628 Platinum (IV) ion -OEChem-04222010022D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 4 M END $$$$ XEO04629 Platyphylloside -OEChem-04222010162D 66 68 0 1 0 0 0 0 0999 V2000 4.5981 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -2.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -2.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.0124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 0.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5297 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3267 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 3.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 3.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 13 2 1 1 0 0 0 15 2 1 1 0 0 0 10 3 1 1 0 0 0 3 47 1 0 0 0 0 11 4 1 6 0 0 0 4 48 1 0 0 0 0 12 5 1 6 0 0 0 5 49 1 0 0 0 0 6 16 1 0 0 0 0 6 54 1 0 0 0 0 7 20 2 0 0 0 0 8 29 1 0 0 0 0 8 65 1 0 0 0 0 9 34 1 0 0 0 0 9 66 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 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 1 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 25 58 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 M END $$$$ XEO04686 Polyethyleneimine -OEChem-04222009372D 8 8 0 0 0 0 0 0 0999 V2000 2.5000 -0.1230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 1.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 0.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 1.3536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO04710 Povidone Iodine -OEChem-04222010052D 19 18 0 0 0 0 0 0 0999 V2000 5.1630 1.8877 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 1.8877 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 3.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 2.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 4.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 3.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 2.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 2.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 3.7878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 4.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO04719 Pro-Gly -OEChem-04222010142D 24 24 0 1 0 0 0 0 0999 V2000 4.7770 -1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9575 0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 0.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.2056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3090 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -0.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -0.8180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.0466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.4134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -0.7019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 -0.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 1 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ XEO04721 Prolificin A -OEChem-04222010172D 81 82 0 1 0 0 0 0 0999 V2000 6.0682 -0.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 2.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -0.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -1.8595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 0.1651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9343 1.1651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0682 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4343 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8003 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 3.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.8795 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9343 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5323 2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9343 -1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4343 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4343 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9343 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9343 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 -4.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 2.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 2.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5169 0.3771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8266 0.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 1.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4109 1.7727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 -1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9712 -0.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -0.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5419 -1.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2634 2.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7443 -0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -1.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 3.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -3.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -2.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 4.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 4.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 4.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2224 2.1281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 2.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8424 3.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5169 -1.3549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 -0.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -1.0858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8973 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 -2.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9712 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8517 -2.6451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5419 -3.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -2.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -3.7056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -3.9227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7443 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9343 -3.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5543 -3.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9343 -2.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8973 -3.8551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 -4.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9712 -4.4751 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 15 1 0 0 0 0 2 52 1 0 0 0 0 3 18 1 0 0 0 0 3 66 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 6 0 0 0 6 7 1 0 0 0 0 6 9 1 6 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 48 1 0 0 0 0 17 23 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 61 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 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 2 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 35 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 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 M END $$$$ XEO04723 Allylsulfenate -OEChem-04222010182D 11 10 0 0 0 0 0 0 0999 V2000 4.5981 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ XEO04727 Propyl gallate -OEChem-04222009322D 27 27 0 0 0 0 0 0 0999 V2000 3.4030 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -2.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -2.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO04731 Protegrin-1 -OEChem-04222010192D 298299 0 1 0 0 0 0 0999 V2000 9.9965 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.4606 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.3933 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1927 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6568 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3933 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4606 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6613 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3267 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9247 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1927 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1254 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4606 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2645 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6613 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3933 7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7286 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9965 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7908 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3888 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0587 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4651 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6568 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1209 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7908 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2549 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9247 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 -7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 10.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7953 -10.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 11.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 11.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6613 -11.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9292 -11.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7908 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3985 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0587 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3267 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7908 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3267 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1927 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6568 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 7.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6568 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1927 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 7.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2645 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7953 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2594 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1305 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.5228 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5273 6.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8626 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3933 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4606 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1927 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9292 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6613 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 6.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9292 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6613 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8626 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 7.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7286 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1254 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3312 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1305 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5273 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0632 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1972 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4651 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9914 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1254 9.7500 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0 0 95109 1 0 0 0 0 95196 1 0 0 0 0 95197 1 0 0 0 0 99111 1 0 0 0 0 99113 1 0 0 0 0 99202 1 0 0 0 0 100203 1 0 0 0 0 100204 1 0 0 0 0 100205 1 0 0 0 0 101206 1 0 0 0 0 101207 1 0 0 0 0 101208 1 0 0 0 0 102112 1 0 0 0 0 102210 1 0 0 0 0 102211 1 0 0 0 0 103106 1 0 0 0 0 103117 1 0 0 0 0 103212 1 0 0 0 0 105118 2 0 0 0 0 105119 1 0 0 0 0 106115 1 0 0 0 0 106116 1 0 0 0 0 106215 1 0 0 0 0 107217 1 0 0 0 0 107218 1 0 0 0 0 108219 1 0 0 0 0 108220 1 0 0 0 0 109221 1 0 0 0 0 109222 1 0 0 0 0 110223 1 0 0 0 0 110224 1 0 0 0 0 112123 2 0 0 0 0 112124 1 0 0 0 0 113229 1 0 0 0 0 113230 1 0 0 0 0 114121 1 0 0 0 0 115231 1 0 0 0 0 115232 1 0 0 0 0 115233 1 0 0 0 0 116234 1 0 0 0 0 116235 1 0 0 0 0 116236 1 0 0 0 0 118125 1 0 0 0 0 118237 1 0 0 0 0 119126 2 0 0 0 0 119238 1 0 0 0 0 121240 1 0 0 0 0 121241 1 0 0 0 0 123130 1 0 0 0 0 123242 1 0 0 0 0 124131 2 0 0 0 0 124243 1 0 0 0 0 125128 2 0 0 0 0 125244 1 0 0 0 0 126128 1 0 0 0 0 126245 1 0 0 0 0 128250 1 0 0 0 0 129134 1 0 0 0 0 129251 1 0 0 0 0 129252 1 0 0 0 0 130133 2 0 0 0 0 130253 1 0 0 0 0 131133 1 0 0 0 0 131254 1 0 0 0 0 135136 1 0 0 0 0 135141 1 0 0 0 0 135261 1 0 0 0 0 136138 1 0 0 0 0 136266 1 0 0 0 0 136267 1 0 0 0 0 137139 1 0 0 0 0 138140 1 0 0 0 0 138270 1 0 0 0 0 138271 1 0 0 0 0 139274 1 0 0 0 0 139275 1 0 0 0 0 140277 1 0 0 0 0 140278 1 0 0 0 0 142143 1 0 0 0 0 142144 1 0 0 0 0 142281 1 0 0 0 0 144145 1 0 0 0 0 144282 1 0 0 0 0 144283 1 0 0 0 0 145146 1 0 0 0 0 145285 1 0 0 0 0 145286 1 0 0 0 0 146288 1 0 0 0 0 146289 1 0 0 0 0 M END $$$$ XEO04732 Prostaglandin D2 -OEChem-04222010062D 57 57 0 1 0 0 0 0 0999 V2000 7.4820 -3.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3299 -1.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -2.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5698 -1.5429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0698 -3.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0698 -3.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 -2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 -2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 0.9571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3018 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3018 2.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 2.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1679 3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 0.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 4.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1222 -1.2614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -3.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 -3.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 -3.2106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -1.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -1.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0328 -0.2329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 -3.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -4.4571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -0.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 0.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5139 0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9124 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -2.5966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0898 3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 2.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5272 -1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.5896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3799 2.3745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7784 3.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 2.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9558 4.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5573 3.8495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 0.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3439 3.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 4.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 15 3 1 1 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 6 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 1 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 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 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END $$$$ XEO04733 Guanidine-3-propanol -OEChem-04222010062D 20 19 0 0 0 0 0 0 0999 V2000 7.7331 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5369 0.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M CHG 1 2 1 M END $$$$ XEO04736 Protocatechuic acid -OEChem-04222009242D 17 17 0 0 0 0 0 0 0999 V2000 2.5369 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO04753 Pseudomonas quinolone signal -OEChem-04222010092D 40 41 0 0 0 0 0 0 0999 V2000 6.3981 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3947 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4637 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2607 -1.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1267 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3297 -0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2842 -1.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 -0.6531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.8446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 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 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END $$$$ XEO04757 Psoralen -OEChem-04222009342D 20 22 0 0 0 0 0 0 0999 V2000 7.3424 0.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 -0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5460 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO04768 Pyrimidinedione -OEChem-04222009262D 12 12 0 0 0 0 0 0 0999 V2000 5.4641 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 M END $$$$ XEO04770 Pyrrhocoricin -OEChem-04222010182D 359366 0 1 0 0 0 0 0999 V2000 15.3636 -7.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1561 -6.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6322 -7.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6466 -5.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5250 -9.0578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9924 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3061 3.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4708 -10.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0221 -7.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8556 6.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9957 3.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7856 7.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6322 -12.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1446 9.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2882 10.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7542 -5.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0693 5.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8881 -4.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 8.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0728 9.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4862 -7.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1411 6.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7120 5.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4213 0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2183 -5.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6202 -5.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 6.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9503 -7.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9310 10.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6202 -9.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 10.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 14.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 11.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 14.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9240 -5.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2791 -7.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7150 -3.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9321 3.9022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1357 -10.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6402 5.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1011 -12.9651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3149 -0.8215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7542 -6.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1393 4.4216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5301 -10.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0412 -14.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4283 7.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2969 0.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7541 -4.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4862 -6.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4966 4.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5924 -1.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 -10.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2842 -9.2868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8881 -9.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2183 -6.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2847 6.8998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0221 -11.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4862 -3.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9503 -6.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7542 -11.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 8.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6824 -6.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 10.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 12.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 8.8867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 11.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 -6.2534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8947 -7.0666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4459 -6.0455 0.0000 C 0 0 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0 0 0 0 116249 1 0 0 0 0 117126 1 6 0 0 0 117250 1 0 0 0 0 119123 1 0 0 0 0 120125 1 0 0 0 0 121128 1 0 0 0 0 121129 1 0 0 0 0 121251 1 0 0 0 0 123127 1 0 0 0 0 123255 1 0 0 0 0 125130 1 0 0 0 0 125256 1 0 0 0 0 126257 1 0 0 0 0 126258 1 0 0 0 0 127132 1 0 0 0 0 127260 1 0 0 0 0 127261 1 0 0 0 0 128262 1 0 0 0 0 128263 1 0 0 0 0 128264 1 0 0 0 0 129265 1 0 0 0 0 129266 1 0 0 0 0 129267 1 0 0 0 0 130133 1 0 0 0 0 130269 1 0 0 0 0 130270 1 0 0 0 0 131135 1 0 0 0 0 132137 1 0 0 0 0 132280 1 0 0 0 0 132281 1 0 0 0 0 133140 2 0 0 0 0 133141 1 0 0 0 0 134138 1 0 0 0 0 135284 1 0 0 0 0 135285 1 0 0 0 0 135286 1 0 0 0 0 136139 1 0 0 0 0 137287 1 0 0 0 0 137288 1 0 0 0 0 138142 1 0 0 0 0 138289 1 0 0 0 0 139143 1 0 0 0 0 139290 1 0 0 0 0 140144 1 0 0 0 0 140291 1 0 0 0 0 141145 2 0 0 0 0 141292 1 0 0 0 0 142149 1 0 0 0 0 142294 1 0 0 0 0 142295 1 0 0 0 0 143296 1 0 0 0 0 143297 1 0 0 0 0 144146 2 0 0 0 0 144299 1 0 0 0 0 145146 1 0 0 0 0 145300 1 0 0 0 0 148151 1 0 0 0 0 150152 1 0 0 0 0 151153 1 0 0 0 0 151302 1 0 0 0 0 152304 1 0 0 0 0 152305 1 0 0 0 0 153154 1 0 0 0 0 153307 1 0 0 0 0 153308 1 0 0 0 0 154159 2 0 0 0 0 154160 1 0 0 0 0 155156 1 0 0 0 0 156158 1 0 0 0 0 156316 1 0 0 0 0 157161 1 0 0 0 0 158162 1 0 0 0 0 158164 1 1 0 0 0 158317 1 0 0 0 0 159165 1 0 0 0 0 159318 1 0 0 0 0 160166 2 0 0 0 0 160319 1 0 0 0 0 161163 1 0 0 0 0 161320 1 0 0 0 0 162169 1 0 0 0 0 162321 1 0 0 0 0 162322 1 0 0 0 0 163168 1 0 0 0 0 163323 1 0 0 0 0 163324 1 0 0 0 0 164327 1 0 0 0 0 164328 1 0 0 0 0 164329 1 0 0 0 0 165167 2 0 0 0 0 165330 1 0 0 0 0 166167 1 0 0 0 0 166331 1 0 0 0 0 168170 1 0 0 0 0 168333 1 0 0 0 0 168334 1 0 0 0 0 169335 1 0 0 0 0 169336 1 0 0 0 0 169337 1 0 0 0 0 170173 1 0 0 0 0 170338 1 0 0 0 0 170339 1 0 0 0 0 171172 1 0 0 0 0 172174 1 0 0 0 0 172340 1 0 0 0 0 173341 1 0 0 0 0 173342 1 0 0 0 0 174176 1 0 0 0 0 174344 1 0 0 0 0 174345 1 0 0 0 0 175177 1 0 0 0 0 177178 1 0 0 0 0 177349 1 0 0 0 0 178179 1 0 0 0 0 178180 1 0 0 0 0 178350 1 0 0 0 0 179354 1 0 0 0 0 179355 1 0 0 0 0 179356 1 0 0 0 0 180357 1 0 0 0 0 180358 1 0 0 0 0 180359 1 0 0 0 0 M END $$$$ XEO04773 Quercetin Dihydrate -OEChem-04222010122D 38 38 0 0 0 0 0 0 0999 V2000 4.0682 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 4.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 5.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 5.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 2.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 8.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 10.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 4.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 2.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 3.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 4.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 2.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 4.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0693 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 6.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 8.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 8.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 11.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 11.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 15 2 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 22 1 0 0 0 0 6 33 1 0 0 0 0 7 24 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 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$ XEO04774 Quercetin-3-O-glucuronide -OEChem-04222010102D 52 55 0 1 0 0 0 0 0999 V2000 5.1350 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 17 2 1 1 0 0 0 2 20 1 0 0 0 0 14 3 1 1 0 0 0 3 40 1 0 0 0 0 15 4 1 6 0 0 0 4 41 1 0 0 0 0 16 5 1 6 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 31 1 0 0 0 0 11 50 1 0 0 0 0 12 32 1 0 0 0 0 12 51 1 0 0 0 0 13 34 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 1 0 0 0 18 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 0 0 0 0 29 33 2 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0 M END $$$$ XEO04775 Quinizarin -OEChem-04222009352D 26 28 0 0 0 0 0 0 0999 V2000 6.4144 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.6546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.8329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -2.3508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO04778 Synercid -OEChem-04222010212D 238247 0 1 0 0 0 0 0999 V2000 4.4174 23.7661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 3.7460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 21.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 23.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8097 20.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 3.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 4.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5648 4.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6757 19.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 2.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7848 17.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4072 19.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 17.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4354 2.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8405 16.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7035 2.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 9.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6753 15.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1505 5.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 15.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 25.4130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 22.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 1.3981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8097 21.2420 0.0000 N 0 0 0 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0 0 0 116117 1 0 0 0 0 116120 1 0 0 0 0 117231 1 0 0 0 0 118121 2 0 0 0 0 118232 1 0 0 0 0 119121 1 0 0 0 0 119233 1 0 0 0 0 120234 1 0 0 0 0 120235 1 0 0 0 0 120236 1 0 0 0 0 121237 1 0 0 0 0 M END $$$$ XEO04854 Rhodomyrtone -OEChem-04222010182D 66 68 0 1 0 0 0 0 0999 V2000 8.1301 -1.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8785 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.9238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 -1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.1003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7961 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9961 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7961 -1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8901 0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3800 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3801 -2.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7961 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2928 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 -1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4569 2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 0.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6791 1.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8395 -3.1098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6838 -3.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9205 -2.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0639 -3.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9134 -3.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8616 1.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7985 -0.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 -0.3726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7937 0.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8309 0.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6007 1.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7547 0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -2.5543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3043 3.2046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 3.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 2.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5646 1.6031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0675 2.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 2.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 1.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -0.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 0.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -2.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 -0.6734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.9036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 1.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 1.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 1.1336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 22 1 0 0 0 0 4 56 1 0 0 0 0 5 27 1 0 0 0 0 5 60 1 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 1 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 12 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 10 11 2 0 0 0 0 10 13 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END $$$$ XEO04863 RTD peptide -OEChem-04222010172D 19 19 0 1 0 0 0 0 0999 V2000 2.0000 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0000 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO04873 S-(2-Aminoethyl)-L-cysteine hydrochloride -OEChem-04222010192D 24 22 0 1 0 0 0 0 0999 V2000 6.6116 2.6550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.8100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 4.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 5.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 4.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 4.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3426 3.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 2.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9532 3.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 1.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 1.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6116 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 7 5 1 6 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO04875 S-(2-thienyl)-L-cysteine -OEChem-04222010192D 21 21 0 1 0 0 0 0 0999 V2000 4.5691 0.9604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 0.6816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 -1.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7281 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7770 -0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -0.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 -0.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0609 0.1507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 0.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 2.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 -2.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 6 5 1 6 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO04876 S-(4-tolyl)-L-cysteine -OEChem-04222010192D 27 27 0 1 0 0 0 0 0999 V2000 2.8660 0.3450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 13 2 0 0 0 0 5 4 1 6 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO04912 Scandium carbonate -OEChem-04222010192D 14 9 0 0 0 0 0 0 0999 V2000 3.7071 2.0096 0.0000 Sc 0 1 0 0 0 0 0 0 0 0 0 0 4.6037 -1.3365 0.0000 Sc 0 1 0 0 0 0 0 0 0 0 0 0 3.7071 3.0096 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7071 2.0096 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4142 1.3024 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8625 -0.3706 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3108 -2.0436 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6378 -1.5953 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 M CHG 8 1 3 2 3 3 -1 4 -1 5 -1 6 -1 7 -1 8 -1 M END $$$$ XEO04914 S-carboxylmethyl-L-cysteine -OEChem-04222009252D 20 19 0 1 0 0 0 0 0999 V2000 3.7320 -0.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5981 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -2.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO04916 Scopoletin -OEChem-04222010102D 22 23 0 0 0 0 0 0 0999 V2000 5.4920 -1.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 -1.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 1.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 0.6429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO04925 Selenium nanoparticles -OEChem-04222010142D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Se 0 0 0 0 0 15 0 0 0 0 0 0 M END $$$$ XEO04928 Sennidin A -OEChem-04222010012D 58 63 0 1 0 0 0 0 0999 V2000 6.4005 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1489 -3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1489 3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7985 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9267 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4005 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5344 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2665 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5344 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9306 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1533 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1533 -0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -0.6671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 3.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -3.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 3.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -3.8508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3343 -0.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 53 1 0 0 0 0 4 28 1 0 0 0 0 4 54 1 0 0 0 0 5 29 1 0 0 0 0 5 55 1 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 39 1 0 0 0 0 7 57 1 0 0 0 0 8 40 1 0 0 0 0 8 58 1 0 0 0 0 9 39 2 0 0 0 0 10 40 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 6 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 6 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 23 31 2 0 0 0 0 23 43 1 0 0 0 0 24 32 2 0 0 0 0 24 44 1 0 0 0 0 25 33 2 0 0 0 0 25 45 1 0 0 0 0 26 34 2 0 0 0 0 26 46 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 30 38 2 0 0 0 0 31 35 1 0 0 0 0 31 39 1 0 0 0 0 32 36 1 0 0 0 0 32 40 1 0 0 0 0 33 37 1 0 0 0 0 33 47 1 0 0 0 0 34 38 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 M END $$$$ XEO04930 S-ethyl-L-cysteine -OEChem-04222010012D 20 19 0 1 0 0 0 0 0999 V2000 2.8660 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -2.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 5 4 1 6 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO04936 Siamycin I -OEChem-04222010182D 281288 0 1 0 0 0 0 0999 V2000 11.2366 -1.8309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8058 -2.4487 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9980 -1.9906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.4701 -1.2958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6743 4.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4109 1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2690 5.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5214 -1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3327 5.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 0.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1296 -5.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8838 -4.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8474 4.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6515 -0.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7608 -1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7132 -3.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9499 0.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5516 -6.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8215 -6.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2500 -4.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2036 9.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8635 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9777 1.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2940 -3.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1865 -2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9210 -6.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5917 -4.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8821 -1.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9399 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7502 4.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3726 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2019 5.0560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 -0.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4804 4.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4270 -2.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6259 -2.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3019 -4.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9242 -0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2707 -1.8676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6226 -7.3401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1455 -3.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5474 -3.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 1.8313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8286 1.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0685 -8.0304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1237 -4.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1937 -6.1636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5782 -0.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5510 -3.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8254 -2.3781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6526 5.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0391 4.1849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5936 2.1597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6606 5.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7623 2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4279 3.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2581 5.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4021 1.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 6.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8653 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8280 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5345 4.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3622 5.0758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5062 -0.3269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5490 6.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7979 -1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5214 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 -0.5006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7911 4.5364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0219 4.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2394 -2.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 -1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3275 -3.3510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2344 -3.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6029 5.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -0.0006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9233 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8189 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6448 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4013 -4.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6997 -3.0440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5031 6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6002 -3.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9980 -1.7398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2450 -3.2996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4838 -2.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8985 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7959 -7.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8696 -8.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1969 -0.8703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0637 3.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4003 -2.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7253 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3756 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2487 -4.3104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1712 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1144 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 2.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5915 6.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3149 6.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0237 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5188 2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2098 -1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5489 -6.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6712 -5.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8953 -7.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7702 -9.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0429 -9.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1199 -5.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2193 -4.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4917 7.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2151 7.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1405 -4.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9712 0.2993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7990 3.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3034 8.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9607 -5.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9814 1.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7986 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 4.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1680 -7.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 4.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0891 -4.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6982 -1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7044 -4.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0942 -6.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9961 -5.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2151 -6.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9293 -4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3020 -5.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8945 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8851 -2.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2856 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5046 -7.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5398 -7.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2676 5.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2274 4.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9773 2.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0559 5.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6902 4.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2469 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4026 3.2343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7516 5.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6336 6.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7647 6.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4729 5.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8460 6.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 6.7278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7024 5.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 2.8295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3092 1.9993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1394 1.7173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4466 3.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 4.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2093 3.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0594 5.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8174 0.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2768 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0 0 0 0 84200 1 0 0 0 0 84201 1 0 0 0 0 84202 1 0 0 0 0 86 88 1 0 0 0 0 86 99 1 0 0 0 0 86203 1 6 0 0 0 87110 2 0 0 0 0 87111 1 0 0 0 0 89 98 1 0 0 0 0 89109 2 0 0 0 0 90 93 1 0 0 0 0 90107 1 0 0 0 0 90204 1 6 0 0 0 91 92 1 0 0 0 0 91106 1 0 0 0 0 91205 1 6 0 0 0 92206 1 0 0 0 0 92207 1 0 0 0 0 93102 1 0 0 0 0 93208 1 0 0 0 0 93209 1 0 0 0 0 94 95 1 1 0 0 0 94117 1 0 0 0 0 94210 1 0 0 0 0 95118 1 0 0 0 0 95119 1 0 0 0 0 95211 1 0 0 0 0 96112 1 0 0 0 0 96114 1 1 0 0 0 96212 1 0 0 0 0 97113 1 0 0 0 0 98108 1 0 0 0 0 98120 2 0 0 0 0 99215 1 0 0 0 0 99216 1 0 0 0 0 100121 1 0 0 0 0 100217 1 0 0 0 0 101122 2 0 0 0 0 101218 1 0 0 0 0 104115 1 0 0 0 0 104220 1 0 0 0 0 104221 1 0 0 0 0 105116 1 6 0 0 0 105127 1 0 0 0 0 105222 1 0 0 0 0 108129 2 0 0 0 0 109223 1 0 0 0 0 110125 1 0 0 0 0 110224 1 0 0 0 0 111126 2 0 0 0 0 111225 1 0 0 0 0 113227 1 0 0 0 0 113228 1 0 0 0 0 114139 1 0 0 0 0 114232 1 0 0 0 0 114233 1 0 0 0 0 116132 1 0 0 0 0 116235 1 0 0 0 0 116236 1 0 0 0 0 118237 1 0 0 0 0 118238 1 0 0 0 0 118239 1 0 0 0 0 119240 1 0 0 0 0 119241 1 0 0 0 0 119242 1 0 0 0 0 120135 1 0 0 0 0 120243 1 0 0 0 0 121130 2 0 0 0 0 121244 1 0 0 0 0 122130 1 0 0 0 0 122245 1 0 0 0 0 123124 1 0 0 0 0 123140 1 6 0 0 0 123246 1 0 0 0 0 125131 2 0 0 0 0 125247 1 0 0 0 0 126131 1 0 0 0 0 126248 1 0 0 0 0 128133 1 0 0 0 0 128134 1 0 0 0 0 128249 1 6 0 0 0 129137 1 0 0 0 0 129250 1 0 0 0 0 130252 1 0 0 0 0 132142 2 0 0 0 0 132143 1 0 0 0 0 134254 1 0 0 0 0 134255 1 0 0 0 0 135137 2 0 0 0 0 135256 1 0 0 0 0 136141 1 0 0 0 0 136257 1 0 0 0 0 136258 1 0 0 0 0 137259 1 0 0 0 0 138144 1 0 0 0 0 138145 1 6 0 0 0 138261 1 0 0 0 0 140263 1 0 0 0 0 140264 1 0 0 0 0 142148 1 0 0 0 0 142267 1 0 0 0 0 143149 2 0 0 0 0 143268 1 0 0 0 0 145269 1 0 0 0 0 145270 1 0 0 0 0 145271 1 0 0 0 0 146147 1 0 0 0 0 147272 1 0 0 0 0 147273 1 0 0 0 0 148150 2 0 0 0 0 148278 1 0 0 0 0 149150 1 0 0 0 0 149279 1 0 0 0 0 150280 1 0 0 0 0 M END $$$$ XEO04939 Axenohl -OEChem-04222010192D 21 17 0 0 0 0 0 0 0999 V2000 6.8671 0.3655 0.0000 Ag 0 3 0 0 0 0 0 0 0 0 0 0 4.7690 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1345 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1350 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.1345 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2690 1.5976 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -0.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -0.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 2.1345 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8245 0.0000 H 0 3 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M CHG 6 1 1 3 -1 5 -1 6 -1 20 1 21 1 M END $$$$ XEO04940 Silver Ion -OEChem-04222010022D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Ag 0 3 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO04941 Silver nanoparticle -OEChem-04222009552D 1 0 0 0 0 0 0 0 0999 V2000 2.0000 0.0000 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 M END $$$$ XEO04944 Silver sulfadiazine -OEChem-04222010052D 27 27 0 0 0 0 0 0 0999 V2000 2.1340 2.1550 0.0000 Ag 0 3 0 0 0 0 0 0 0 0 0 0 3.0000 0.6550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.6550 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.0000 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M CHG 2 1 1 5 -1 M END $$$$ XEO04945 Silver sulphate -OEChem-04222010182D 6 4 0 0 0 0 0 0 0999 V2000 0.6160 0.0000 0.0000 Ag 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.3660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3660 4.2320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7320 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 M CHG 2 3 -1 4 -1 M END $$$$ XEO04947 Sinapic acid -OEChem-04222010072D 28 28 0 0 0 0 0 0 0999 V2000 2.8660 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 1.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -2.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -1.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ XEO04948 Sinensetin -OEChem-04222010032D 47 49 0 0 0 0 0 0 0999 V2000 6.3580 -0.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9846 -2.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 -1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1244 -1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9884 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8602 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8487 -3.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -1.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.5983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -1.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9985 0.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 3.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.7285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5366 -3.8011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 -3.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1607 -2.7297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8964 -1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1266 -0.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 -0.7340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 32 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 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END $$$$ XEO04954 SMAP-29 -OEChem-04222010182D 484486 0 1 0 0 0 0 0999 V2000 39.0524 -2.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7760 0.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7740 -4.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.6272 -5.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1780 -1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4467 -7.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3273 -10.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 0.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9236 -11.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8042 -14.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4005 -14.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4459 4.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2811 -18.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4459 -4.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8774 -18.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9818 5.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.7580 -22.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8478 8.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3215 10.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9196 12.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 12.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 9.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 13.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5177 10.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 14.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 12.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 17.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 10.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 18.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 16.0554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.6421 -0.9446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2113 -3.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0440 -0.4446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9330 -5.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6056 -8.5282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 0.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0215 -10.4845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.3884 -12.7498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.4984 -14.3460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 2.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.8653 -16.6113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.9753 -18.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7139 5.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.1589 -14.7572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.3422 -20.4728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0440 5.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.2047 -16.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9818 7.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6237 -16.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 3.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4647 -15.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1876 11.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 11.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.8989 -15.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 11.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4522 -22.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1158 9.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7399 -14.5528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 11.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 11.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 14.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3837 11.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 16.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 11.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 17.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 15.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 8.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 13.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3068 13.1432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 18.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6158 14.0943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 17.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 6.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 13.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9914 6.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 20.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 11.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 18.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 17.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 20.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 22.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 22.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.7466 -1.9391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.7247 -2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2247 -1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5556 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0034 -2.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7760 -0.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4682 -4.2555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.9100 -0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5171 -3.9465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.6761 -5.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1409 -6.8809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.0919 -7.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3092 -2.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1780 -0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 -0.4446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.3977 -7.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8625 -9.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.2999 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8351 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9114 -8.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4459 -0.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1683 -9.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0704 -10.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3394 -13.0588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.2294 -11.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 42.0826 -12.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 42.7063 -15.3241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.9631 -15.9933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.4459 2.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.4459 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4862 -12.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4459 1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1804 -11.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5473 -14.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2172 -9.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3762 -10.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0336 -12.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 2.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1711 -16.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8746 -11.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6942 -13.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6573 -15.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0121 -15.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8163 -16.9203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.3119 3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7768 -12.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9510 -13.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5595 -16.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7139 4.0554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 41.4279 -17.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1780 4.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1832 -19.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.5799 3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4400 -19.8548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.0242 -17.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5105 -16.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3119 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5799 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8478 3.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4459 -3.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6480 -20.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1780 5.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9818 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0 0 151155 1 0 0 0 0 151335 1 0 0 0 0 152158 1 0 0 0 0 152336 1 0 0 0 0 152337 1 0 0 0 0 154338 1 0 0 0 0 154339 1 0 0 0 0 154340 1 0 0 0 0 155159 1 0 0 0 0 155160 1 0 0 0 0 155341 1 0 0 0 0 157161 1 0 0 0 0 157165 1 0 0 0 0 157346 1 0 0 0 0 158347 1 0 0 0 0 158348 1 0 0 0 0 159351 1 0 0 0 0 159352 1 0 0 0 0 159353 1 0 0 0 0 160354 1 0 0 0 0 160355 1 0 0 0 0 160356 1 0 0 0 0 161357 1 0 0 0 0 161358 1 0 0 0 0 161359 1 0 0 0 0 162163 1 0 0 0 0 162168 1 0 0 0 0 162172 1 1 0 0 0 162360 1 0 0 0 0 163173 1 0 0 0 0 163361 1 0 0 0 0 166171 1 0 0 0 0 167169 1 0 0 0 0 167170 1 0 0 0 0 167366 1 0 0 0 0 168176 1 0 0 0 0 168368 1 0 0 0 0 168369 1 0 0 0 0 169174 1 0 0 0 0 169370 1 0 0 0 0 169371 1 0 0 0 0 171376 1 0 0 0 0 171377 1 0 0 0 0 172373 1 0 0 0 0 172374 1 0 0 0 0 172375 1 0 0 0 0 174177 1 0 0 0 0 174378 1 0 0 0 0 174379 1 0 0 0 0 175179 1 0 0 0 0 175181 1 0 0 0 0 175381 1 0 0 0 0 176384 1 0 0 0 0 176385 1 0 0 0 0 176386 1 0 0 0 0 177195 1 0 0 0 0 177388 1 0 0 0 0 177389 1 0 0 0 0 178192 1 0 0 0 0 178200 1 0 0 0 0 178390 1 0 0 0 0 180183 1 0 0 0 0 180201 1 0 0 0 0 180393 1 0 0 0 0 181189 1 0 0 0 0 181394 1 0 0 0 0 181395 1 0 0 0 0 182187 1 0 0 0 0 182193 1 0 0 0 0 182396 1 0 0 0 0 183186 1 0 0 0 0 183397 1 0 0 0 0 183398 1 0 0 0 0 184188 1 0 0 0 0 184197 1 0 0 0 0 184401 1 0 0 0 0 185190 1 0 0 0 0 185196 1 0 0 0 0 185402 1 0 0 0 0 186205 1 0 0 0 0 186206 1 0 0 0 0 186403 1 0 0 0 0 187199 1 0 0 0 0 187404 1 0 0 0 0 187405 1 0 0 0 0 189204 1 0 0 0 0 189406 1 0 0 0 0 189407 1 0 0 0 0 190202 1 0 0 0 0 190408 1 0 0 0 0 190409 1 0 0 0 0 191194 1 0 0 0 0 191203 1 0 0 0 0 191410 1 0 0 0 0 194198 1 0 0 0 0 194413 1 0 0 0 0 194414 1 0 0 0 0 195416 1 0 0 0 0 195417 1 0 0 0 0 197211 1 0 0 0 0 197419 1 0 0 0 0 197420 1 0 0 0 0 198212 1 0 0 0 0 198213 1 0 0 0 0 198421 1 0 0 0 0 199209 1 0 0 0 0 199422 1 0 0 0 0 199423 1 0 0 0 0 200424 1 0 0 0 0 200425 1 0 0 0 0 200426 1 0 0 0 0 202210 1 0 0 0 0 202428 1 0 0 0 0 202429 1 0 0 0 0 204430 1 0 0 0 0 204431 1 0 0 0 0 205432 1 0 0 0 0 205433 1 0 0 0 0 205434 1 0 0 0 0 206435 1 0 0 0 0 206436 1 0 0 0 0 206437 1 0 0 0 0 207208 1 0 0 0 0 208438 1 0 0 0 0 208439 1 0 0 0 0 209441 1 0 0 0 0 209442 1 0 0 0 0 210444 1 0 0 0 0 210445 1 0 0 0 0 211215 2 0 0 0 0 212446 1 0 0 0 0 212447 1 0 0 0 0 212448 1 0 0 0 0 213449 1 0 0 0 0 213450 1 0 0 0 0 213451 1 0 0 0 0 214216 1 0 0 0 0 215457 1 0 0 0 0 216459 1 0 0 0 0 216460 1 0 0 0 0 218461 1 0 0 0 0 221222 1 0 0 0 0 221223 1 0 0 0 0 221463 1 0 0 0 0 223224 1 0 0 0 0 223464 1 0 0 0 0 223465 1 0 0 0 0 224225 1 0 0 0 0 224471 1 0 0 0 0 224472 1 0 0 0 0 225479 1 0 0 0 0 225480 1 0 0 0 0 M END $$$$ XEO04962 Sodium ascorbate -OEChem-04222010192D 20 19 0 1 0 0 0 0 0999 V2000 2.0000 -0.8958 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5.3122 -0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 -0.2266 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3692 2.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 0.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5032 1.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6942 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 0.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 1.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 9 3 1 1 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 6 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 1 1 4 -1 M END $$$$ XEO04963 Sodium chloride -OEChem-04222009322D 2 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ XEO04964 Sodium sulfate -OEChem-04222009552D 7 4 0 0 0 0 0 0 0999 V2000 3.7320 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2320 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 M CHG 4 2 1 3 1 4 -1 5 -1 M END $$$$ XEO04972 S-phenyl-L-cysteine -OEChem-04222010022D 24 24 0 1 0 0 0 0 0999 V2000 2.8660 -0.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 5 4 1 6 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO04973 3-(Phenylsulfinyl)-L-alanine -OEChem-04222010212D 25 25 0 1 0 0 0 0 0999 V2000 2.8660 -0.1550 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 9 2 0 0 0 0 7 5 1 6 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO04980 S-propyl-L-cysteine -OEChem-04222010012D 23 22 0 1 0 0 0 0 0999 V2000 2.8660 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -0.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 0.3577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 5 4 1 6 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ XEO04994 Stilbene -OEChem-04222010072D 26 27 0 0 0 0 0 0 0999 V2000 2.8660 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO04996 Streptomycin -OEChem-04222009542D 79 81 0 1 0 0 0 0 0999 V2000 7.7611 0.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6632 -0.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 3.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1495 0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 2.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 2.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.1560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 3.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 3.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0209 3.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3810 2.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5043 0.7919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1920 0.4318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8100 0.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2963 1.7701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4553 0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0395 2.4392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5010 1.3829 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1985 1.1520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9906 2.1302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -1.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.1560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -1.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9132 2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 3.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7118 3.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 -0.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 0.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -0.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0450 0.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4921 2.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6592 1.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8616 2.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -3.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 2.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 2.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.8275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2529 -0.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7535 3.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2784 0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -1.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -4.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -4.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 3.9727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 2.9514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 4.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 3.9618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6273 4.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6060 4.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9874 2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1894 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 6 0 0 0 23 1 1 1 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 20 3 1 6 0 0 0 30 3 1 1 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 22 5 1 6 0 0 0 5 59 1 0 0 0 0 25 6 1 1 0 0 0 6 60 1 0 0 0 0 26 7 1 6 0 0 0 7 62 1 0 0 0 0 28 8 1 6 0 0 0 8 63 1 0 0 0 0 32 9 1 6 0 0 0 9 66 1 0 0 0 0 33 10 1 1 0 0 0 10 67 1 0 0 0 0 11 36 2 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 24 13 1 1 0 0 0 13 38 2 0 0 0 0 29 14 1 1 0 0 0 14 40 2 0 0 0 0 31 15 1 1 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 38 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 38 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 40 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 40 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 6 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 6 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END $$$$ XEO04997 Streptorubin B -OEChem-04222010222D 62 65 0 1 0 0 0 0 0999 V2000 7.4629 -1.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 0.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 1.0959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 3.2239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -1.5156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2690 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -3.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 -0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 0.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 2.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0085 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4574 -1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9258 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 3.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -1.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -1.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -2.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -0.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 0.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 0.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 0.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 1.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 2.1146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 2.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 2.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 2.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 1.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -2.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -2.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -0.4503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 1.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -4.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -3.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -1.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -3.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -4.2816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 -4.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1728 0.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 3.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5454 2.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 -1.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0740 -1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 -0.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 4.6564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3647 4.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 48 1 0 0 0 0 3 21 1 0 0 0 0 3 23 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 4 56 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 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 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 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 M END $$$$ XEO05008 Subtilosin -OEChem-04222010202D 464473 0 1 0 0 0 0 0999 V2000 11.5263 6.2564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.4664 -8.1707 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.7532 -9.2669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 8.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 9.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 8.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9182 4.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 9.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 12.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 6.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 12.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -0.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.7564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8072 10.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2058 -6.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 1.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2154 11.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8561 -10.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5262 10.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9700 -12.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6131 6.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4628 -11.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5002 -8.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6094 1.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5340 -9.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0986 -12.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2363 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0915 -4.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6503 -11.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 -12.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3669 -5.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0625 -2.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 -5.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0805 -7.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8397 -9.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0265 -5.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8471 -4.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4701 -8.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0201 -5.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5201 -4.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0718 -4.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5201 -2.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.7564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.7564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 7.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 8.7564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2252 2.6915 0.0000 N 0 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0 215429 1 0 0 0 0 216221 1 0 0 0 0 216225 2 0 0 0 0 217222 1 0 0 0 0 218430 1 0 0 0 0 218431 1 0 0 0 0 218432 1 0 0 0 0 219433 1 0 0 0 0 220434 1 0 0 0 0 221229 2 0 0 0 0 222435 1 0 0 0 0 222436 1 0 0 0 0 223224 1 0 0 0 0 223227 1 0 0 0 0 223437 1 0 0 0 0 224226 1 0 0 0 0 224440 1 0 0 0 0 224441 1 0 0 0 0 225233 1 0 0 0 0 225443 1 0 0 0 0 226231 1 0 0 0 0 226444 1 0 0 0 0 226445 1 0 0 0 0 228235 1 0 0 0 0 228447 1 0 0 0 0 228448 1 0 0 0 0 229234 1 0 0 0 0 229449 1 0 0 0 0 230232 1 0 0 0 0 230236 1 0 0 0 0 230451 1 0 0 0 0 231237 1 0 0 0 0 231452 1 0 0 0 0 231453 1 0 0 0 0 233234 2 0 0 0 0 233454 1 0 0 0 0 234455 1 0 0 0 0 236238 1 0 0 0 0 236457 1 0 0 0 0 236458 1 0 0 0 0 237459 1 0 0 0 0 237460 1 0 0 0 0 M END $$$$ XEO05010 Sucrose -OEChem-04222009342D 45 46 0 1 0 0 0 0 0999 V2000 5.8671 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5613 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 2.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1761 1.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3671 2.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5580 1.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.2694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -1.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8181 0.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6145 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 2.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -0.1259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 1.3767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2560 2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1509 0.8991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 3.1604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 12 2 1 6 0 0 0 16 2 1 6 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 13 4 1 6 0 0 0 4 38 1 0 0 0 0 14 5 1 1 0 0 0 5 39 1 0 0 0 0 17 6 1 6 0 0 0 6 40 1 0 0 0 0 18 7 1 1 0 0 0 7 41 1 0 0 0 0 19 8 1 6 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 6 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 1 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END $$$$ XEO05018 Syringic acid -OEChem-04222009382D 24 24 0 0 0 0 0 0 0999 V2000 6.3301 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 0.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO05021 Tachyplesin III -OEChem-04222010192D 310314 0 1 0 0 0 0 0999 V2000 14.5598 9.8762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.7244 -0.4989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9285 -9.0536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 16.5750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.5849 7.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8604 -6.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1246 -2.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5563 12.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8025 13.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2571 -6.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4954 10.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8634 15.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5669 5.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7279 -2.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6384 0.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6564 2.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9929 -9.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9750 -11.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 13.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6428 -12.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3808 15.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 16.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9311 -0.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5033 -4.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9205 5.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9034 -6.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8740 8.5939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5133 12.5216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1991 13.8040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8490 11.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7709 -3.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2821 -8.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3708 -1.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9921 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5743 14.1358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9456 3.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3286 -11.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3537 -13.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4997 -2.2743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1311 16.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2601 15.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3966 -15.6219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 10.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8811 4.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9785 -13.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1425 -0.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7739 18.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 12.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 15.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4037 -18.4782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8534 -1.7362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4203 17.8123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1703 5.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5274 3.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 11.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 11.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2097 7.1053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2312 6.8990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4818 -4.3010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1496 -5.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2141 -5.6639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5204 8.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8455 13.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5462 -4.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2206 13.5978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8776 6.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5634 7.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1561 14.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9100 12.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1926 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1597 11.9835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2062 9.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7924 -3.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8569 -3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8670 13.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9314 12.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6143 -7.7712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4883 14.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1281 -4.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8389 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4989 8.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4918 12.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0816 -2.1937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1382 12.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9249 -6.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3028 1.8146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5168 10.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3493 -0.8308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5528 14.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6208 11.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6358 -7.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5884 5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1891 -3.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2813 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2277 9.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6858 -12.8557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7990 15.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2777 4.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0601 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7073 -13.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0171 -1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6393 -10.2103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6599 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 14.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4488 13.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5919 2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6349 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4138 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9714 -9.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6423 11.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3966 -14.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9679 -7.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9965 -11.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 -14.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4504 -14.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6893 -15.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9956 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5704 3.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6178 -10.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 14.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 -13.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2171 15.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 15.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4504 -15.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3572 -15.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9802 -14.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4273 13.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7810 13.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 14.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -7.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2786 -6.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0465 -16.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 -13.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 14.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6635 -2.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3063 -0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7380 14.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0917 14.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8319 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 -15.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4418 17.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0702 15.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3216 -6.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6107 -5.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 15.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7144 -17.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7184 -14.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 13.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7184 -15.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6322 -5.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6420 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2848 -0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9526 -0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8596 4.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 11.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8164 7.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6453 6.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2892 -4.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3422 -4.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -6.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4998 8.6754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9066 8.1431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4521 13.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9993 -4.6276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1637 -5.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4132 14.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4161 5.9469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2916 5.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3390 6.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7031 13.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5387 14.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0892 -4.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 12.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5238 12.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5530 11.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3139 5.8207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8129 9.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4038 -4.2611 0.0000 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 13.7953 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5284 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5284 -2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5284 -5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 5.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3944 -6.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -7.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4555 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2604 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6623 -8.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9925 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 6.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 9.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 47 2 1 1 0 0 0 2 53 1 0 0 0 0 48 3 1 6 0 0 0 3 54 1 0 0 0 0 49 4 1 6 0 0 0 4 55 1 0 0 0 0 51 5 1 1 0 0 0 5 56 1 0 0 0 0 6 52 1 0 0 0 0 6 60 1 0 0 0 0 7 53 2 0 0 0 0 8 54 2 0 0 0 0 9 55 2 0 0 0 0 10 56 2 0 0 0 0 11 60 2 0 0 0 0 12 71 1 0 0 0 0 12 88 1 0 0 0 0 13 72 1 0 0 0 0 13 89 1 0 0 0 0 14 75 1 0 0 0 0 14 90 1 0 0 0 0 15 73 1 0 0 0 0 15140 1 0 0 0 0 16 74 1 0 0 0 0 16141 1 0 0 0 0 17 76 1 0 0 0 0 17142 1 0 0 0 0 18 81 1 0 0 0 0 18 91 1 0 0 0 0 19 79 1 0 0 0 0 19143 1 0 0 0 0 20 80 1 0 0 0 0 20144 1 0 0 0 0 21 82 1 0 0 0 0 21145 1 0 0 0 0 22 83 1 0 0 0 0 22146 1 0 0 0 0 23 84 1 0 0 0 0 23147 1 0 0 0 0 24 85 1 0 0 0 0 24 94 1 0 0 0 0 25 86 1 0 0 0 0 25148 1 0 0 0 0 26 87 1 0 0 0 0 26149 1 0 0 0 0 27 88 2 0 0 0 0 28 89 2 0 0 0 0 29 90 2 0 0 0 0 30 91 2 0 0 0 0 31 94 2 0 0 0 0 32106 1 0 0 0 0 32160 1 0 0 0 0 33107 1 0 0 0 0 33161 1 0 0 0 0 34108 1 0 0 0 0 34162 1 0 0 0 0 35109 1 0 0 0 0 35163 1 0 0 0 0 36110 1 0 0 0 0 36164 1 0 0 0 0 37111 1 0 0 0 0 37165 1 0 0 0 0 38114 1 0 0 0 0 38166 1 0 0 0 0 39115 1 0 0 0 0 39167 1 0 0 0 0 40116 1 0 0 0 0 40168 1 0 0 0 0 41117 1 0 0 0 0 41169 1 0 0 0 0 42118 1 0 0 0 0 42170 1 0 0 0 0 43119 1 0 0 0 0 43171 1 0 0 0 0 44120 1 0 0 0 0 44172 1 0 0 0 0 45121 1 0 0 0 0 45173 1 0 0 0 0 46122 1 0 0 0 0 46174 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47123 1 0 0 0 0 48 50 1 0 0 0 0 48124 1 0 0 0 0 49 51 1 0 0 0 0 49125 1 0 0 0 0 50 52 1 1 0 0 0 50126 1 0 0 0 0 51127 1 0 0 0 0 52128 1 0 0 0 0 52129 1 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 56 61 1 0 0 0 0 57 63 1 0 0 0 0 57 65 2 0 0 0 0 58 64 1 0 0 0 0 58 66 2 0 0 0 0 59 67 1 0 0 0 0 59 68 2 0 0 0 0 60 62 1 0 0 0 0 61 69 1 0 0 0 0 61 70 2 0 0 0 0 62 77 1 0 0 0 0 62 78 2 0 0 0 0 63 71 2 0 0 0 0 63130 1 0 0 0 0 64 72 2 0 0 0 0 64131 1 0 0 0 0 65 73 1 0 0 0 0 65132 1 0 0 0 0 66 74 1 0 0 0 0 66133 1 0 0 0 0 67 75 2 0 0 0 0 67134 1 0 0 0 0 68 76 1 0 0 0 0 68135 1 0 0 0 0 69 81 2 0 0 0 0 69136 1 0 0 0 0 70 82 1 0 0 0 0 70137 1 0 0 0 0 71 79 1 0 0 0 0 72 80 1 0 0 0 0 73 79 2 0 0 0 0 74 80 2 0 0 0 0 75 83 1 0 0 0 0 76 83 2 0 0 0 0 77 85 2 0 0 0 0 77138 1 0 0 0 0 78 86 1 0 0 0 0 78139 1 0 0 0 0 81 84 1 0 0 0 0 82 84 2 0 0 0 0 85 87 1 0 0 0 0 86 87 2 0 0 0 0 88 92 1 0 0 0 0 89 93 1 0 0 0 0 90 95 1 0 0 0 0 91 96 1 0 0 0 0 92 98 2 0 0 0 0 92 99 1 0 0 0 0 93100 2 0 0 0 0 93101 1 0 0 0 0 94 97 1 0 0 0 0 95102 2 0 0 0 0 95103 1 0 0 0 0 96104 2 0 0 0 0 96105 1 0 0 0 0 97112 2 0 0 0 0 97113 1 0 0 0 0 98107 1 0 0 0 0 98150 1 0 0 0 0 99106 2 0 0 0 0 99151 1 0 0 0 0 100109 1 0 0 0 0 100152 1 0 0 0 0 101108 2 0 0 0 0 101153 1 0 0 0 0 102111 1 0 0 0 0 102154 1 0 0 0 0 103110 2 0 0 0 0 103155 1 0 0 0 0 104117 1 0 0 0 0 104156 1 0 0 0 0 105116 2 0 0 0 0 105157 1 0 0 0 0 106114 1 0 0 0 0 107114 2 0 0 0 0 108115 1 0 0 0 0 109115 2 0 0 0 0 110118 1 0 0 0 0 111118 2 0 0 0 0 112121 1 0 0 0 0 112158 1 0 0 0 0 113120 2 0 0 0 0 113159 1 0 0 0 0 116119 1 0 0 0 0 117119 2 0 0 0 0 120122 1 0 0 0 0 121122 2 0 0 0 0 M END $$$$ XEO05032 Taurine -OEChem-04222009252D 14 13 0 0 0 0 0 0 0999 V2000 3.4030 -0.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 0.8480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ XEO05037 Tellurite -OEChem-04222010022D 4 3 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END $$$$ XEO05111 Terpinene-4-ol -OEChem-04222009382D 29 29 0 1 0 0 0 0 0999 V2000 2.6200 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6200 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 0.0263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.7166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -0.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -1.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 2.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -2.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO05141 Thyme red oil -OEChem-04222010152D 136136 0 1 0 0 0 0 0999 V2000 7.0767 6.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 11.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 1.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0470 10.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8368 8.7388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8368 7.7388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7033 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 7.4297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8857 9.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8368 9.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 8.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 6.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7028 10.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 10.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 9.8713 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6200 10.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 9.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 9.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 8.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 7.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 8.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 10.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 10.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 6.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 1.6200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5090 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7791 11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7791 10.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 3.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 17.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9731 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 16.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6451 11.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9130 11.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9130 9.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6451 9.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7791 8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 17.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 17.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9130 8.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6451 8.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 15.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 15.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 14.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5090 14.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 14.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7791 7.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 13.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 7.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 7.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 8.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 9.6142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3488 9.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3737 9.4288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 8.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 7.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6051 6.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3864 5.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7844 6.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0128 9.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2398 10.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3928 10.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2808 10.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 10.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6608 9.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 7.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 10.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 9.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 9.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 9.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 9.9539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 8.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 7.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 8.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 10.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 10.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 11.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 11.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 10.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 10.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 12.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 6.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 6.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 6.8713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9076 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 2.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7736 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 0.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 0.2170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 1.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2411 2.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 1.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7791 11.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 17.0857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2630 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2831 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5101 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6631 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4871 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1071 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7271 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9551 10.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1820 11.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3351 12.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2230 12.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3761 11.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6031 10.9709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1820 9.8179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5511 17.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7780 18.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9311 18.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 18.4327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 18.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 17.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3761 8.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1820 8.1979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 16.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7780 16.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 14.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7780 14.5857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1591 7.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7791 6.3879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3991 7.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 13.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 12.7757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 13.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5101 9.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 72 1 0 0 0 0 2 16 1 0 0 0 0 2 87 1 0 0 0 0 3 25 1 0 0 0 0 3100 1 0 0 0 0 4 41 1 0 0 0 0 4136 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 73 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 21 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 20 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 22 83 1 0 0 0 0 23 84 1 0 0 0 0 23 85 1 0 0 0 0 23 86 1 0 0 0 0 24 88 1 0 0 0 0 24 89 1 0 0 0 0 24 90 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 91 1 0 0 0 0 26 92 1 0 0 0 0 27 30 1 0 0 0 0 27 93 1 0 0 0 0 27 94 1 0 0 0 0 28 95 1 0 0 0 0 28 96 1 0 0 0 0 28 97 1 0 0 0 0 29 34 2 0 0 0 0 29 98 1 0 0 0 0 30 31 2 0 0 0 0 30 99 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 0 0 0 0 32101 1 0 0 0 0 33 41 2 0 0 0 0 33 42 1 0 0 0 0 34103 1 0 0 0 0 34104 1 0 0 0 0 35 38 1 0 0 0 0 35 44 1 0 0 0 0 35 45 1 0 0 0 0 35102 1 0 0 0 0 36105 1 0 0 0 0 36106 1 0 0 0 0 36107 1 0 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 38 48 2 0 0 0 0 38 49 1 0 0 0 0 39111 1 0 0 0 0 39112 1 0 0 0 0 39113 1 0 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 41 46 1 0 0 0 0 42 47 2 0 0 0 0 42117 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 43 53 1 0 0 0 0 44118 1 0 0 0 0 44119 1 0 0 0 0 44120 1 0 0 0 0 45121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 46124 1 0 0 0 0 47125 1 0 0 0 0 48 51 1 0 0 0 0 48126 1 0 0 0 0 49 52 2 0 0 0 0 49127 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 50 54 1 0 0 0 0 51128 1 0 0 0 0 52129 1 0 0 0 0 53130 1 0 0 0 0 53131 1 0 0 0 0 53132 1 0 0 0 0 54133 1 0 0 0 0 54134 1 0 0 0 0 54135 1 0 0 0 0 M END $$$$ XEO05143 Tigecycline -OEChem-04222010202D 81 84 0 1 0 0 0 0 0999 V2000 6.0678 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 2.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 2.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5194 -1.9808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.6244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3389 1.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9389 0.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0678 0.5969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9338 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 -0.4031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1738 -0.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7998 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 1.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5998 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4748 0.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3796 -2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6477 -2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2068 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0709 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8030 1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6670 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3063 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2996 2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 -1.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 -1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2892 -1.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -1.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6693 2.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 -2.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -2.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.9681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 -1.8872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 2.1899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 -0.7577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 2.4477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0528 2.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3365 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0634 -3.0241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9129 -2.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 -1.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 -1.9302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 -2.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9515 -3.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4676 1.6259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6706 1.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9413 0.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9791 1.1237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2028 1.9715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3550 2.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7706 -0.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6184 -0.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8420 0.6041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8354 2.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9876 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7639 1.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 57 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 23 2 0 0 0 0 6 31 1 0 0 0 0 6 62 1 0 0 0 0 7 32 2 0 0 0 0 8 37 2 0 0 0 0 18 9 1 6 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 28 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 32 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 34 1 0 0 0 0 12 37 1 0 0 0 0 12 63 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 72 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 6 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 6 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 28 33 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END $$$$ XEO05150 Tiliroside -OEChem-04222010132D 69 73 0 1 0 0 0 0 0999 V2000 11.1972 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2930 1.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0511 4.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -1.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -3.2857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -2.7857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0632 -1.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1532 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9453 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1452 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0473 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.1657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4858 3.0596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -1.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 0.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6071 3.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5273 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9303 0.0243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7525 1.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5154 4.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2594 -2.4057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -3.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 18 2 1 1 0 0 0 2 20 1 0 0 0 0 14 3 1 6 0 0 0 3 51 1 0 0 0 0 15 4 1 1 0 0 0 4 52 1 0 0 0 0 17 5 1 6 0 0 0 5 53 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 62 1 0 0 0 0 11 33 1 0 0 0 0 11 63 1 0 0 0 0 12 36 1 0 0 0 0 12 64 1 0 0 0 0 13 43 1 0 0 0 0 13 69 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 1 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 37 2 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 40 42 2 0 0 0 0 40 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0 M END $$$$ XEO05156 Tobramycin -OEChem-04222009562D 69 71 0 1 0 0 0 0 0999 V2000 6.8671 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 1.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 5.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.2215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 0.7215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6350 1.5875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -4.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -2.7785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 3.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6350 3.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -1.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 1.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 0.1138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -4.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.8521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 2.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 3.7870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 4.5841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.7215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 0.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -3.9685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 5.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 5.0516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 21 1 1 6 0 0 0 16 2 1 6 0 0 0 22 2 1 6 0 0 0 17 3 1 1 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 23 6 1 6 0 0 0 6 64 1 0 0 0 0 26 7 1 6 0 0 0 7 65 1 0 0 0 0 29 8 1 6 0 0 0 8 66 1 0 0 0 0 9 31 1 0 0 0 0 9 69 1 0 0 0 0 18 10 1 1 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 19 11 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 24 12 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 25 13 1 1 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 1 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 1 0 0 0 30 54 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END $$$$ XEO05160 Toremifene -OEChem-04222010092D 57 59 0 0 0 0 0 0 0999 V2000 3.7320 5.0000 0.0000 Cl 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 3.7320 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0000 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 3.7320 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.0000 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 4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 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 4.5981 -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 8.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 3.3923 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 6.8671 0.8100 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 3.1215 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.8100 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 7.1962 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -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 4.3860 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 3.8100 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 3.1120 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -2.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -4.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 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 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END $$$$ XEO05167 Tricaine -OEChem-04222010042D 32 31 0 0 0 0 0 0 0999 V2000 7.9409 3.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 3.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 4.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4409 2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 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 3.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 2.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 3.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 2.3539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3849 2.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 3.3539 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 17 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 4 32 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 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 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END $$$$ XEO05194 Tyrosol -OEChem-04222009372D 20 20 0 0 0 0 0 0 0999 V2000 3.7320 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO05199 Undecanoic acid -OEChem-04222009362D 35 34 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 7.7331 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1316 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2656 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 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 9.9326 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5957 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 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 11.7532 -0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3732 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 35 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END $$$$ XEO05224 Vancomycin -OEChem-04222009392D 176185 0 1 0 0 0 0 0999 V2000 9.5173 0.3451 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.8967 0.5349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 -5.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 -4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9814 -0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1166 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0190 0.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5822 1.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1775 2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0655 4.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8202 4.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6916 3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1775 7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -7.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 2.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9814 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0 0 10.3833 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1153 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1153 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6512 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5173 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6512 2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6512 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7852 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 1.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0532 2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9192 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 1.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5794 0.8450 0.0000 C 0 0 0 0 0 0 0 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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8484 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7570 -0.0361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4444 5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 2.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 5.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 6.7382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 6.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 5.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 4.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 4.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8484 5.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 4.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 4.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 3.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2791 5.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 5.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4455 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3105 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7134 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2092 4.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1775 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 62 1 0 0 0 0 2 64 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 39 4 1 6 0 0 0 41 4 1 6 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 37 6 1 1 0 0 0 6120 1 0 0 0 0 42 7 1 1 0 0 0 7123 1 0 0 0 0 45 8 1 1 0 0 0 8 49 1 0 0 0 0 44 9 1 6 0 0 0 9124 1 0 0 0 0 10 48 1 0 0 0 0 10125 1 0 0 0 0 11 50 1 0 0 0 0 11 57 1 0 0 0 0 12 51 1 0 0 0 0 12 58 1 0 0 0 0 13 56 2 0 0 0 0 14 59 2 0 0 0 0 66 15 1 1 0 0 0 15156 1 0 0 0 0 69 16 1 6 0 0 0 16157 1 0 0 0 0 17 77 2 0 0 0 0 18 79 2 0 0 0 0 19 81 2 0 0 0 0 20 84 2 0 0 0 0 21 92 1 0 0 0 0 21173 1 0 0 0 0 22 91 2 0 0 0 0 23 96 1 0 0 0 0 23174 1 0 0 0 0 24 98 1 0 0 0 0 24175 1 0 0 0 0 25 98 2 0 0 0 0 26100 1 0 0 0 0 26176 1 0 0 0 0 36 27 1 1 0 0 0 27115 1 0 0 0 0 27116 1 0 0 0 0 28 55 1 0 0 0 0 28 59 1 0 0 0 0 28129 1 0 0 0 0 29 56 1 0 0 0 0 29 60 1 0 0 0 0 29130 1 0 0 0 0 30 61 1 0 0 0 0 30 79 1 0 0 0 0 30143 1 0 0 0 0 31 71 1 0 0 0 0 31 77 1 0 0 0 0 31146 1 0 0 0 0 67 32 1 1 0 0 0 32 84 1 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0 0 0 0 101172 1 0 0 0 0 M END $$$$ XEO05227 Vanillylacetone -OEChem-04222009562D 28 28 0 0 0 0 0 0 0999 V2000 4.2690 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 2.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO05248 Vitamin C -OEChem-04222010202D 20 20 0 1 0 0 0 0 0999 V2000 5.0298 -0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 1.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -0.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 2.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -2.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 0.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2208 1.0521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4118 -0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.4380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.6721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 0.9695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.6598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 2.1721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 1 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ XEO05250 Vitexin -OEChem-04222010102D 51 54 0 1 0 0 0 0 0999 V2000 5.1350 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 3.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4030 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.0000 0.0000 C 0 0 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 3.4030 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7953 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6594 -1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 -0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -0.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 2.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -0.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 0.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6570 -1.6475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9295 -0.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 11 2 1 1 0 0 0 2 39 1 0 0 0 0 12 3 1 6 0 0 0 3 40 1 0 0 0 0 14 4 1 1 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 1 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 6 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END $$$$ XEO05311 Zeaxanthin -OEChem-04222010112D 98 99 0 1 0 0 0 0 0999 V2000 3.8660 -10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 10.2500 0.0000 O 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 12.5263 7.7500 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 12.5263 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -9.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6603 9.2500 0.0000 C 0 0 1 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 11.6603 7.2500 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 10.7942 8.7500 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 10.7942 7.7500 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 13.5263 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0263 6.8840 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 11.6603 6.2500 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 9.9282 7.2500 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 5.7500 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 10.7942 4.7500 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 11.6603 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 4.2500 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 9.9282 3.2500 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 2.7500 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 9.0622 1.7500 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 9.9282 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 1.2500 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 8.1962 0.2500 0.0000 C 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 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 4.4030 -9.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 9.5600 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 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 2.0000 -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 13.5263 7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1463 7.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 8.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4893 6.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3363 6.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5632 7.1940 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 12.1972 5.9400 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 9.6182 7.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3913 6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2382 6.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -10.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1972 10.5600 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 10.2573 6.0600 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 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 6.1350 -4.5600 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 5.0611 -2.9400 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 7.0010 -3.0600 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 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 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 7.8671 -1.5600 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 6.7932 0.0600 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 7 1 1 1 0 0 0 1 73 1 0 0 0 0 8 2 1 1 0 0 0 2 74 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 48 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 23 2 0 0 0 0 19 65 1 0 0 0 0 20 24 2 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 25 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 76 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 30 2 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 31 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 34 2 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 88 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 36 40 2 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 41 1 0 0 0 0 39 95 1 0 0 0 0 40 42 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END $$$$ XEO05315 Zinc Nitrate -OEChem-04222009552D 9 6 0 0 0 0 0 0 0999 V2000 0.0000 2.2500 0.0000 Zn 0 2 0 0 0 0 0 0 0 0 0 0 2.5000 1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5000 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 3.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2320 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3660 4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 M CHG 7 1 2 2 -1 3 -1 4 -1 5 -1 8 1 9 1 M END $$$$